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MMsINC code: MMs00614537

Type: Neutral
Formula: C₁₅H₁₂ClNO₂

SMILES:

Clc1cc(N\C=C\C(=O)c2ccccc2)c(O)cc1

InChI:

InChI=1/C15H12ClNO2/c16-12-6-7-15(19)13(10-12)17-9-8-14(18)11-4-2-1-3-5-11/h1-10,17,19H/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6495 kcal/mol

Physical Properties
Molecular Weight: 273.719 g/mol	logS: -3.9255	SlogP: 3.8541	Reactive groups: 1

Topological Properties
Globularity: 0.00120434	Sterimol/B1: 2.14805	Sterimol/B2: 2.18572	Sterimol/B3: 3.846
Sterimol/B4: 5.69978	Sterimol/L: 16.4011

Surface and Volume Properties
Accessible surface: 508.822	Positive charged surface: 226.678	Negative charged surface: 282.144	Volume: 252.875
Hydrophobic surface: 414.842	Hydrophilic surface: 93.98

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00614538
CHEMBRIDGE-ZINC00436538