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MMsINC code: MMs00967609

Type: Neutral
Formula: C₁₈H₁₂ClN₃O₃

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)Nc2cc(ccc2)C#N)cc1

InChI:

InChI=1/C18H12ClN3O3/c19-11-4-5-15-13(7-11)14(17(22-15)18(24)25)8-16(23)21-12-3-1-2-10(6-12)9-20/h1-7,22H,8H2,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8637 kcal/mol

Physical Properties
Molecular Weight: 353.765 g/mol	logS: -4.91378	SlogP: 3.57235	Reactive groups: 0

Topological Properties
Globularity: 0.140004	Sterimol/B1: 3.69288	Sterimol/B2: 5.03758	Sterimol/B3: 5.40623
Sterimol/B4: 7.53633	Sterimol/L: 14.5885

Surface and Volume Properties
Accessible surface: 580.396	Positive charged surface: 283.659	Negative charged surface: 293.314	Volume: 306.75
Hydrophobic surface: 357.559	Hydrophilic surface: 222.837

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00967610
CHEMDIV-ZINC04920626