MMsINC Database Search


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MMsINC code: MMs00632155

Type: Neutral
Formula: C₁₆H₁₀Cl₂N₂O

SMILES:

Clc1ccc(Cl)cc1C(=O)Nc1c2ncccc2ccc1

InChI:

InChI=1/C16H10Cl2N2O/c17-11-6-7-13(18)12(9-11)16(21)20-14-5-1-3-10-4-2-8-19-15(10)14/h1-9H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1635 kcal/mol

Physical Properties
Molecular Weight: 317.175 g/mol	logS: -5.41199	SlogP: 4.7939	Reactive groups: 0

Topological Properties
Globularity: 0.0138677	Sterimol/B1: 2.54666	Sterimol/B2: 2.58091	Sterimol/B3: 3.42143
Sterimol/B4: 7.63876	Sterimol/L: 14.8088

Surface and Volume Properties
Accessible surface: 515.036	Positive charged surface: 230.91	Negative charged surface: 278.591	Volume: 272.625
Hydrophobic surface: 476.797	Hydrophilic surface: 38.239

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.