MMsINC Database Search


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MMsINC code: MMs01242420

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₂

SMILES:

Clc1ccc(nc1)NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C13H11ClN2O2/c1-18-11-5-2-9(3-6-11)13(17)16-12-7-4-10(14)8-15-12/h2-8H,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3835 kcal/mol

Physical Properties
Molecular Weight: 262.696 g/mol	logS: -3.19266	SlogP: 2.9959	Reactive groups: 0

Topological Properties
Globularity: 0.0039499	Sterimol/B1: 2.355	Sterimol/B2: 2.39381	Sterimol/B3: 2.92484
Sterimol/B4: 5.22105	Sterimol/L: 17.3386

Surface and Volume Properties
Accessible surface: 483.188	Positive charged surface: 278.892	Negative charged surface: 204.296	Volume: 236
Hydrophobic surface: 419.056	Hydrophilic surface: 64.132

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.