MMsINC Database Search


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MMsINC code: MMs02708321

Type: Neutral
Formula: C₁₀H₉ClN₂O

SMILES:

Clc1ccccc1CNC(=O)CC#N

InChI:

InChI=1/C10H9ClN2O/c11-9-4-2-1-3-8(9)7-13-10(14)5-6-12/h1-4H,5,7H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3235 kcal/mol

Physical Properties
Molecular Weight: 208.648 g/mol	logS: -2.52459	SlogP: 2.13628	Reactive groups: 0

Topological Properties
Globularity: 0.0842498	Sterimol/B1: 2.63944	Sterimol/B2: 2.76208	Sterimol/B3: 3.77501
Sterimol/B4: 5.62596	Sterimol/L: 14.0969

Surface and Volume Properties
Accessible surface: 415.098	Positive charged surface: 211.378	Negative charged surface: 203.72	Volume: 191.5
Hydrophobic surface: 283.685	Hydrophilic surface: 131.413

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.