MMsINC Database Search


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MMsINC code: MMs01263957

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂

SMILES:

Clc1cc(NC(=O)COc2ccc(cc2)C#N)ccc1C

InChI:

InChI=1/C16H13ClN2O2/c1-11-2-5-13(8-15(11)17)19-16(20)10-21-14-6-3-12(9-18)4-7-14/h2-8H,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1423 kcal/mol

Physical Properties
Molecular Weight: 300.745 g/mol	logS: -4.67738	SlogP: 3.5376	Reactive groups: 0

Topological Properties
Globularity: 0.0120045	Sterimol/B1: 2.60459	Sterimol/B2: 2.9722	Sterimol/B3: 3.24321
Sterimol/B4: 4.85193	Sterimol/L: 19.2535

Surface and Volume Properties
Accessible surface: 552.804	Positive charged surface: 281.013	Negative charged surface: 271.791	Volume: 277.5
Hydrophobic surface: 418.219	Hydrophilic surface: 134.585

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.