MMsINC Database Search


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MMsINC code: MMs00504193

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₂

SMILES:

Clc1ncccc1NC(=O)c1cc(OC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3231 kcal/mol

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

Topological Properties
Globularity: 0.0137171	Sterimol/B1: 2.73921	Sterimol/B2: 2.74216	Sterimol/B3: 2.75706
Sterimol/B4: 5.80908	Sterimol/L: 15.7143

Surface and Volume Properties
Accessible surface: 473.81	Positive charged surface: 271.193	Negative charged surface: 202.617	Volume: 234.75
Hydrophobic surface: 404.499	Hydrophilic surface: 69.311

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.