MMsINC Database Search


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MMsINC code: MMs02673539

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₂

SMILES:

Clc1cc(NC(=O)NCc2occc2)ccc1C

InChI:

InChI=1/C13H13ClN2O2/c1-9-4-5-10(7-12(9)14)16-13(17)15-8-11-3-2-6-18-11/h2-7H,8H2,1H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8435 kcal/mol

Physical Properties
Molecular Weight: 264.712 g/mol	logS: -3.84242	SlogP: 3.82952	Reactive groups: 0

Topological Properties
Globularity: 0.0261714	Sterimol/B1: 3.02737	Sterimol/B2: 3.21758	Sterimol/B3: 3.22194
Sterimol/B4: 4.96261	Sterimol/L: 16.3743

Surface and Volume Properties
Accessible surface: 498.903	Positive charged surface: 257.491	Negative charged surface: 241.412	Volume: 244.125
Hydrophobic surface: 414.138	Hydrophilic surface: 84.765

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.