MMsINC Database Search


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MMsINC code: MMs02138716

Type: Neutral
Formula: C₁₅H₁₁ClN₂O

SMILES:

Clc1ccc(cc1)C(=O)NCc1ccc(cc1)C#N

InChI:

InChI=1/C15H11ClN2O/c16-14-7-5-13(6-8-14)15(19)18-10-12-3-1-11(9-17)2-4-12/h1-8H,10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9768 kcal/mol

Physical Properties
Molecular Weight: 270.719 g/mol	logS: -4.38413	SlogP: 3.40808	Reactive groups: 0

Topological Properties
Globularity: 0.0640732	Sterimol/B1: 2.42925	Sterimol/B2: 3.78593	Sterimol/B3: 4.8307
Sterimol/B4: 4.83844	Sterimol/L: 16.8822

Surface and Volume Properties
Accessible surface: 509.688	Positive charged surface: 233.525	Negative charged surface: 276.163	Volume: 251.75
Hydrophobic surface: 383.858	Hydrophilic surface: 125.83

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.