MMsINC Database Search


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MMsINC code: MMs00565411

Type: Neutral
Formula: C₁₅H₉ClF₃N₃O

SMILES:

Clc1ccc(cc1NC(=O)c1cc2[nH]cnc2cc1)C(F)(F)F

InChI:

InChI=1/C15H9ClF3N3O/c16-10-3-2-9(15(17,18)19)6-12(10)22-14(23)8-1-4-11-13(5-8)21-7-20-11/h1-7H,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3074 kcal/mol

Physical Properties
Molecular Weight: 339.704 g/mol	logS: -5.56541	SlogP: 4.7989	Reactive groups: 0

Topological Properties
Globularity: 0.0152917	Sterimol/B1: 2.41663	Sterimol/B2: 2.99187	Sterimol/B3: 4.03439
Sterimol/B4: 5.70653	Sterimol/L: 15.9171

Surface and Volume Properties
Accessible surface: 514.645	Positive charged surface: 215.958	Negative charged surface: 298.687	Volume: 266.5
Hydrophobic surface: 326.632	Hydrophilic surface: 188.013

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.