MMsINC Database Search


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MMsINC code: MMs00046990

Type: Neutral
Formula: C₁₂H₉Cl₂N₃O

SMILES:

Clc1nc(Cl)cc(NC(=O)Nc2ccccc2)c1

InChI:

InChI=1/C12H9Cl2N3O/c13-10-6-9(7-11(14)17-10)16-12(18)15-8-4-2-1-3-5-8/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)=42.1826 kcal/mol

Physical Properties
Molecular Weight: 282.13 g/mol	logS: -4.08501	SlogP: 4.0324	Reactive groups: 0

Topological Properties
Globularity: 0.0416051	Sterimol/B1: 2.99903	Sterimol/B2: 3.56289	Sterimol/B3: 4.29664
Sterimol/B4: 4.4256	Sterimol/L: 15.4211

Surface and Volume Properties
Accessible surface: 490.889	Positive charged surface: 204.189	Negative charged surface: 286.7	Volume: 238.5
Hydrophobic surface: 397.091	Hydrophilic surface: 93.798

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.