MMsINC Database Search


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MMsINC code: MMs02652947

Type: Neutral
Formula: C₁₃H₁₁ClN₂O

SMILES:

Clc1cc(ccc1C)C(=O)Nc1ccncc1

InChI:

InChI=1/C13H11ClN2O/c1-9-2-3-10(8-12(9)14)13(17)16-11-4-6-15-7-5-11/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)=59.4354 kcal/mol

Physical Properties
Molecular Weight: 246.697 g/mol	logS: -2.99149	SlogP: 3.29572	Reactive groups: 0

Topological Properties
Globularity: 0.0181159	Sterimol/B1: 2.59407	Sterimol/B2: 2.60687	Sterimol/B3: 4.11115
Sterimol/B4: 4.45495	Sterimol/L: 14.463

Surface and Volume Properties
Accessible surface: 458.412	Positive charged surface: 259.64	Negative charged surface: 198.772	Volume: 227.125
Hydrophobic surface: 404.67	Hydrophilic surface: 53.742

Pharmacophoric Properties
Hydrogen bond donors: 1	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.