MMsINC Database Search


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MMsINC code: MMs01372864

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₂

SMILES:

Clc1cc(OC)c(NC(=O)c2ncccc2)cc1C

InChI:

InChI=1/C14H13ClN2O2/c1-9-7-12(13(19-2)8-10(9)15)17-14(18)11-5-3-4-6-16-11/h3-8H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1186 kcal/mol

Physical Properties
Molecular Weight: 276.723 g/mol	logS: -3.19479	SlogP: 3.30432	Reactive groups: 0

Topological Properties
Globularity: 0.0243094	Sterimol/B1: 2.07787	Sterimol/B2: 2.43611	Sterimol/B3: 2.9495
Sterimol/B4: 8.75661	Sterimol/L: 15.365

Surface and Volume Properties
Accessible surface: 502.999	Positive charged surface: 311.723	Negative charged surface: 191.277	Volume: 252.875
Hydrophobic surface: 441.502	Hydrophilic surface: 61.497

Pharmacophoric Properties
Hydrogen bond donors: 1	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.