MMsINC Database Search


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MMsINC code: MMs01949188

Type: Neutral
Formula: C₁₅H₁₄F₃N₃O

SMILES:

FC(F)(F)c1cc(NC(=O)c2n[nH]c3c2CCCC3)ccc1

InChI:

InChI=1/C15H14F3N3O/c16-15(17,18)9-4-3-5-10(8-9)19-14(22)13-11-6-1-2-7-12(11)20-21-13/h3-5,8H,1-2,6-7H2,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1396 kcal/mol

Physical Properties
Molecular Weight: 309.291 g/mol	logS: -4.08919	SlogP: 3.87104	Reactive groups: 0

Topological Properties
Globularity: 0.0374694	Sterimol/B1: 2.68051	Sterimol/B2: 2.92477	Sterimol/B3: 4.05645
Sterimol/B4: 5.96935	Sterimol/L: 15.0369

Surface and Volume Properties
Accessible surface: 506.856	Positive charged surface: 289.014	Negative charged surface: 217.842	Volume: 262
Hydrophobic surface: 302.174	Hydrophilic surface: 204.682

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.