MMsINC Database Search


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MMsINC code: MMs01513620

Type: Neutral
Formula: C₁₃H₁₂Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1\C=C(/C(=O)NC(C)C)\C#N

InChI:

InChI=1/C13H12Cl2N2O/c1-8(2)17-13(18)10(7-16)5-9-3-4-11(14)6-12(9)15/h3-6,8H,1-2H3,(H,17,18)/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5393 kcal/mol

Physical Properties
Molecular Weight: 283.158 g/mol	logS: -4.54679	SlogP: 3.42498	Reactive groups: 0

Topological Properties
Globularity: 0.0538893	Sterimol/B1: 2.52161	Sterimol/B2: 3.70371	Sterimol/B3: 4.50872
Sterimol/B4: 5.44928	Sterimol/L: 15.9073

Surface and Volume Properties
Accessible surface: 498.802	Positive charged surface: 219.637	Negative charged surface: 279.165	Volume: 252.5
Hydrophobic surface: 367.037	Hydrophilic surface: 131.765

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.