MMsINC Database Search


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MMsINC code: MMs00565806

Type: Neutral
Formula: C₁₄H₁₂F₃N₃O

SMILES:

FC(F)(F)c1cc(NC(=O)c2n[nH]c3c2CCC3)ccc1

InChI:

InChI=1/C14H12F3N3O/c15-14(16,17)8-3-1-4-9(7-8)18-13(21)12-10-5-2-6-11(10)19-20-12/h1,3-4,7H,2,5-6H2,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6197 kcal/mol

Physical Properties
Molecular Weight: 295.264 g/mol	logS: -3.57397	SlogP: 3.48094	Reactive groups: 0

Topological Properties
Globularity: 0.0355239	Sterimol/B1: 2.60694	Sterimol/B2: 2.8728	Sterimol/B3: 3.96577
Sterimol/B4: 6.00985	Sterimol/L: 14.6209

Surface and Volume Properties
Accessible surface: 493.835	Positive charged surface: 275.39	Negative charged surface: 218.445	Volume: 245.25
Hydrophobic surface: 280.757	Hydrophilic surface: 213.078

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.