MMsINC Database Search


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MMsINC code: MMs00938733

Type: Tautomer
Formula: C₁₉H₁₅ClN₄

SMILES:

Clc1cc(ccc1)-c1nc2n(C=CN=C2)c1Nc1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.781 kcal/mol

Physical Properties
Molecular Weight: 334.81 g/mol	logS: -5.22549	SlogP: 5.11622	Reactive groups: 0

Topological Properties
Globularity: 0.178646	Sterimol/B1: 2.30423	Sterimol/B2: 2.78226	Sterimol/B3: 6.07005
Sterimol/B4: 9.59794	Sterimol/L: 12.421

Surface and Volume Properties
Accessible surface: 554.501	Positive charged surface: 316.009	Negative charged surface: 238.492	Volume: 314.625
Hydrophobic surface: 490.429	Hydrophilic surface: 64.072

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:

MMs00938732
CHEMDIV-ZINC04597386