MMsINC Database Search


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MMsINC code: MMs03957409

Type: Neutral
Formula: C₁₂H₁₁ClN₂O

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)NCC=C

InChI:

InChI=1/C12H11ClN2O/c1-2-5-14-12(16)11-7-8-6-9(13)3-4-10(8)15-11/h2-4,6-7,15H,1,5H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.9467 kcal/mol

Physical Properties
Molecular Weight: 234.686 g/mol	logS: -3.20435	SlogP: 2.7371	Reactive groups: 0

Topological Properties
Globularity: 0.0158446	Sterimol/B1: 2.26503	Sterimol/B2: 3.17317	Sterimol/B3: 3.37142
Sterimol/B4: 4.86944	Sterimol/L: 16.009

Surface and Volume Properties
Accessible surface: 460.185	Positive charged surface: 218.31	Negative charged surface: 236.407	Volume: 217.625
Hydrophobic surface: 327.009	Hydrophilic surface: 133.176

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.