MMsINC Database Search


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MMsINC code: MMs03414024

Type: Neutral
Formula: C₁₃H₁₁ClN₂O

SMILES:

Clc1ccc(cc1)\C=C(\C(=O)NCC=C)/C#N

InChI:

InChI=1/C13H11ClN2O/c1-2-7-16-13(17)11(9-15)8-10-3-5-12(14)6-4-10/h2-6,8H,1,7H2,(H,16,17)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6861 kcal/mol

Physical Properties
Molecular Weight: 246.697 g/mol	logS: -3.65431	SlogP: 2.54918	Reactive groups: 0

Topological Properties
Globularity: 0.0708767	Sterimol/B1: 2.41917	Sterimol/B2: 3.80324	Sterimol/B3: 3.98007
Sterimol/B4: 7.0065	Sterimol/L: 14.2646

Surface and Volume Properties
Accessible surface: 478.642	Positive charged surface: 231.282	Negative charged surface: 247.36	Volume: 234.875
Hydrophobic surface: 319.697	Hydrophilic surface: 158.945

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.