MMsINC Database Search


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MMsINC code: MMs03415714

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₂

SMILES:

Clc1cc(NC(=O)c2ccccc2)c(O)cc1N

InChI:

InChI=1/C13H11ClN2O2/c14-9-6-11(12(17)7-10(9)15)16-13(18)8-4-2-1-3-5-8/h1-7,17H,15H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2888 kcal/mol

Physical Properties
Molecular Weight: 262.696 g/mol	logS: -3.44809	SlogP: 2.8801	Reactive groups: 0

Topological Properties
Globularity: 0.0172434	Sterimol/B1: 2.5239	Sterimol/B2: 2.64657	Sterimol/B3: 4.17424
Sterimol/B4: 4.98404	Sterimol/L: 15.0399

Surface and Volume Properties
Accessible surface: 470.407	Positive charged surface: 242.785	Negative charged surface: 227.623	Volume: 231
Hydrophobic surface: 337.671	Hydrophilic surface: 132.736

Pharmacophoric Properties
Hydrogen bond donors: 3	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.