MMsINC Database Search


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MMsINC code: MMs03188457

Type: Neutral
Formula: C₁₅H₉Cl₃N₂O

SMILES:

ClC(Cl)(Cl)C(=O)Nc1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C15H9Cl3N2O/c16-15(17,18)14(21)20-13-9-5-1-3-7-11(9)19-12-8-4-2-6-10(12)13/h1-8H,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.221 kcal/mol

Physical Properties
Molecular Weight: 339.609 g/mol	logS: -6.42995	SlogP: 5.1166	Reactive groups: 0

Topological Properties
Globularity: 0.0491942	Sterimol/B1: 3.15307	Sterimol/B2: 3.83189	Sterimol/B3: 5.58394
Sterimol/B4: 6.88665	Sterimol/L: 12.1605

Surface and Volume Properties
Accessible surface: 514.312	Positive charged surface: 171.442	Negative charged surface: 332.246	Volume: 276.75
Hydrophobic surface: 292.607	Hydrophilic surface: 221.705

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.