MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01819038

Type: Neutral
Formula: C₁₄H₁₄F₃N₃O₂

SMILES:

FC(F)(F)C(=O)C1CCC=C1NNC(=O)c1ccccc1N

InChI:

InChI=1/C14H14F3N3O2/c15-14(16,17)12(21)9-5-3-7-11(9)19-20-13(22)8-4-1-2-6-10(8)18/h1-2,4,6-7,9,19H,3,5,18H2,(H,20,22)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.228 kcal/mol

Physical Properties
Molecular Weight: 313.279 g/mol	logS: -2.9239	SlogP: 2.3484	Reactive groups: 0

Topological Properties
Globularity: 0.0262726	Sterimol/B1: 2.91942	Sterimol/B2: 2.93435	Sterimol/B3: 3.25372
Sterimol/B4: 6.25847	Sterimol/L: 15.3209

Surface and Volume Properties
Accessible surface: 517.607	Positive charged surface: 252.633	Negative charged surface: 264.974	Volume: 261.25
Hydrophobic surface: 278.487	Hydrophilic surface: 239.12

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.