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MMsINC code: MMs02749341

Type: Neutral
Formula: C₁₂H₉ClN₂O₂

SMILES:

Clc1ncccc1C(=O)Nc1ccccc1O

InChI:

InChI=1/C12H9ClN2O2/c13-11-8(4-3-7-14-11)12(17)15-9-5-1-2-6-10(9)16/h1-7,16H,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2725 kcal/mol

Physical Properties
Molecular Weight: 248.669 g/mol	logS: -2.78033	SlogP: 2.6929	Reactive groups: 0

Topological Properties
Globularity: 0.0224626	Sterimol/B1: 2.19291	Sterimol/B2: 3.35358	Sterimol/B3: 3.64535
Sterimol/B4: 5.53908	Sterimol/L: 14.229

Surface and Volume Properties
Accessible surface: 433.767	Positive charged surface: 232.699	Negative charged surface: 201.068	Volume: 213.625
Hydrophobic surface: 339.802	Hydrophilic surface: 93.965

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.