MMsINC Database Search


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MMsINC code: MMs02191181

Type: Neutral
Formula: C₁₂H₈Cl₂N₂O

SMILES:

Clc1cccc(Cl)c1NC(=O)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0851 kcal/mol

Physical Properties
Molecular Weight: 267.115 g/mol	logS: -3.56531	SlogP: 3.6407	Reactive groups: 0

Topological Properties
Globularity: 0.0869894	Sterimol/B1: 3.42635	Sterimol/B2: 3.71755	Sterimol/B3: 4.67837
Sterimol/B4: 4.79961	Sterimol/L: 14.1492

Surface and Volume Properties
Accessible surface: 446.049	Positive charged surface: 205.041	Negative charged surface: 241.008	Volume: 224.875
Hydrophobic surface: 398.735	Hydrophilic surface: 47.314

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.