MMsINC Database Search


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MMsINC code: MMs00046354

Type: Neutral
Formula: C₁₂H₈Cl₂N₂O

SMILES:

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

InChI:

InChI=1/C12H8Cl2N2O/c13-10-4-1-8(2-5-10)11(14)6-3-9(7-15)12(16)17/h1-6H,(H2,16,17)/b9-3+,11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1887 kcal/mol

Physical Properties
Molecular Weight: 267.115 g/mol	logS: -4.60072	SlogP: 2.85498	Reactive groups: 1

Topological Properties
Globularity: 5.38276e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09835	Sterimol/B3: 3.50203
Sterimol/B4: 5.86554	Sterimol/L: 15.6571

Surface and Volume Properties
Accessible surface: 460.597	Positive charged surface: 165.158	Negative charged surface: 295.439	Volume: 231.125
Hydrophobic surface: 296.873	Hydrophilic surface: 163.724

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.