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MMsINC code: MMs00917982

Type: Tautomer
Formula: C₁₉H₁₅ClN₄

SMILES:

Clc1ccc(cc1)-c1nc2n(C=CN=C2)c1Nc1ccc(cc1)C

InChI:

InChI=1/C19H15ClN4/c1-13-2-8-16(9-3-13)22-19-18(14-4-6-15(20)7-5-14)23-17-12-21-10-11-24(17)19/h2-12,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.12 kcal/mol

Physical Properties
Molecular Weight: 334.81 g/mol	logS: -5.53894	SlogP: 5.11622	Reactive groups: 0

Topological Properties
Globularity: 0.10462	Sterimol/B1: 2.61193	Sterimol/B2: 4.81593	Sterimol/B3: 5.12592
Sterimol/B4: 8.43314	Sterimol/L: 14.3574

Surface and Volume Properties
Accessible surface: 576.139	Positive charged surface: 324.195	Negative charged surface: 251.944	Volume: 314.75
Hydrophobic surface: 504.109	Hydrophilic surface: 72.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs00917981
CHEMDIV-ZINC03896521