MMsINC Database Search


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MMsINC code: MMs00497256

Type: Neutral
Formula: C₁₂H₉Cl₂N₃O

SMILES:

Clc1ccccc1NC(=O)Nc1ncc(Cl)cc1

InChI:

InChI=1/C12H9Cl2N3O/c13-8-5-6-11(15-7-8)17-12(18)16-10-4-2-1-3-9(10)14/h1-7H,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.976 kcal/mol

Physical Properties
Molecular Weight: 282.13 g/mol	logS: -3.77375	SlogP: 4.0324	Reactive groups: 0

Topological Properties
Globularity: 0.0122409	Sterimol/B1: 2.17568	Sterimol/B2: 2.52808	Sterimol/B3: 3.18963
Sterimol/B4: 6.39712	Sterimol/L: 15.429

Surface and Volume Properties
Accessible surface: 475.78	Positive charged surface: 224.578	Negative charged surface: 251.202	Volume: 236.875
Hydrophobic surface: 408.439	Hydrophilic surface: 67.341

Pharmacophoric Properties
Hydrogen bond donors: 2	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.