MMsINC Database Search


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MMsINC code: MMs01505311

Type: Neutral
Formula: C₁₃H₁₀Cl₂N₂O

SMILES:

Clc1cc(C)c(NC(=O)c2ccc(Cl)nc2)cc1

InChI:

InChI=1/C13H10Cl2N2O/c1-8-6-10(14)3-4-11(8)17-13(18)9-2-5-12(15)16-7-9/h2-7H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9568 kcal/mol

Physical Properties
Molecular Weight: 281.142 g/mol	logS: -4.03704	SlogP: 3.94912	Reactive groups: 0

Topological Properties
Globularity: 0.0164308	Sterimol/B1: 1.99191	Sterimol/B2: 2.17743	Sterimol/B3: 2.75847
Sterimol/B4: 6.63699	Sterimol/L: 16.3846

Surface and Volume Properties
Accessible surface: 480.272	Positive charged surface: 205.429	Negative charged surface: 274.843	Volume: 241.5
Hydrophobic surface: 426.551	Hydrophilic surface: 53.721

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.