MQU
Mrv0541 02241213562D
22 24 0 0 0 0 999 V2000
-0.5171 1.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2315 1.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2315 2.2849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9460 2.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1974 1.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1974 2.2849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9119 2.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8065 -2.1018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7446 -3.0580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5171 0.2224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1036 -3.4995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6144 -2.6164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2544 -1.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5515 -2.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1925 -2.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4475 -1.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1046 -1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9296 -1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1845 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1504 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9574 -0.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5094 -0.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 22 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 19 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
M END
> <DATABASE_ID>
DB08203
> <DATABASE_NAME>
drugbank
> <SMILES>
COCC(COC)N1C=CC2=C1C=CC1=NC(N)=NC(N)=C21
> <INCHI_IDENTIFIER>
InChI=1S/C15H19N5O2/c1-21-7-9(8-22-2)20-6-5-10-12(20)4-3-11-13(10)14(16)19-15(17)18-11/h3-6,9H,7-8H2,1-2H3,(H4,16,17,18,19)
> <INCHI_KEY>
InChIKey=MQTGHZCEDQNMOZ-UHFFFAOYSA-N
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
32.47671931534822
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_EXACT_MASS>
301.153874877
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C15H19N5O2
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
7-(1,3-dimethoxypropan-2-yl)-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine
> <ALOGPS_LOGP>
1.25
> <JCHEM_LOGP>
1.3287082943333337
> <ALOGPS_LOGS>
-2.74
> <JCHEM_MASS>
301.3437
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.77345063984305
> <JCHEM_PKA_STRONGEST_BASIC>
5.981382013212134
> <JCHEM_POLAR_SURFACE_AREA>
101.21
> <JCHEM_REFRACTIVITY>
86.20120000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.46e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-(1,3-dimethoxypropan-2-yl)pyrrolo[3,2-f]quinazoline-1,3-diamine
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB08203
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
7-[2-METHOXY-1-(METHOXYMETHYL)ETHYL]-7H-PYRROLO[3,2-F] QUINAZOLINE-1,3-DIAMINE
$$$$