MMsINC Database Search


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MMsINC code: MMs02122307

Type: Neutral
Formula: C₁₈H₁₆ClN₃O

SMILES:

Clc1cc2c([nH]c(C(=O)\N=C\N(C)C)c2-c2ccccc2)cc1

InChI:

InChI=1/C18H16ClN3O/c1-22(2)11-20-18(23)17-16(12-6-4-3-5-7-12)14-10-13(19)8-9-15(14)21-17/h3-11,21H,1-2H3/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2438 kcal/mol

Physical Properties
Molecular Weight: 325.799 g/mol	logS: -5.40687	SlogP: 4.2184	Reactive groups: 0

Topological Properties
Globularity: 0.0473441	Sterimol/B1: 3.32392	Sterimol/B2: 3.49865	Sterimol/B3: 4.66242
Sterimol/B4: 8.12491	Sterimol/L: 16.0696

Surface and Volume Properties
Accessible surface: 583.576	Positive charged surface: 356.192	Negative charged surface: 222.887	Volume: 307.625
Hydrophobic surface: 521.581	Hydrophilic surface: 61.995

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.