MMsINC Database Search


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MMsINC code: MMs03357055

Type: Neutral
Formula: C₁₁H₉ClN₂O

SMILES:

Clc1ccccc1\C=C\C(=O)NCC#N

InChI:

InChI=1/C11H9ClN2O/c12-10-4-2-1-3-9(10)5-6-11(15)14-8-7-13/h1-6H,8H2,(H,14,15)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0756 kcal/mol

Physical Properties
Molecular Weight: 220.659 g/mol	logS: -3.14849	SlogP: 1.99298	Reactive groups: 0

Topological Properties
Globularity: 0.00542554	Sterimol/B1: 2.3737	Sterimol/B2: 2.3764	Sterimol/B3: 2.55298
Sterimol/B4: 6.51263	Sterimol/L: 14.9297

Surface and Volume Properties
Accessible surface: 435.548	Positive charged surface: 199.794	Negative charged surface: 235.754	Volume: 205.25
Hydrophobic surface: 290.554	Hydrophilic surface: 144.994

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.