MMsINC Database Search


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MMsINC code: MMs01231992

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₂O

SMILES:

Clc1cc(ccc1Cl)\C=C(/C(=O)NCc1ccccc1)\C#N

InChI:

InChI=1/C17H12Cl2N2O/c18-15-7-6-13(9-16(15)19)8-14(10-20)17(22)21-11-12-4-2-1-3-5-12/h1-9H,11H2,(H,21,22)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.77 kcal/mol

Physical Properties
Molecular Weight: 331.202 g/mol	logS: -5.66027	SlogP: 4.48318	Reactive groups: 0

Topological Properties
Globularity: 0.0464957	Sterimol/B1: 3.43058	Sterimol/B2: 4.02644	Sterimol/B3: 4.23261
Sterimol/B4: 5.30914	Sterimol/L: 17.6718

Surface and Volume Properties
Accessible surface: 568.121	Positive charged surface: 242.465	Negative charged surface: 325.655	Volume: 296.75
Hydrophobic surface: 468.776	Hydrophilic surface: 99.345

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.