MMsINC Database Search


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

MMsINC code: MMs02820099

Type: Neutral
Formula: C₇H₉F₃N₄O

SMILES:

FC(F)(F)C(=O)NCCc1[nH]c(nc1)N

InChI:

InChI=1/C7H9F3N4O/c8-7(9,10)5(15)12-2-1-4-3-13-6(11)14-4/h3H,1-2H2,(H,12,15)(H3,11,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5067 kcal/mol

Physical Properties
Molecular Weight: 222.17 g/mol	logS: -1.75523	SlogP: 0.63277	Reactive groups: 0

Topological Properties
Globularity: 0.0638963	Sterimol/B1: 2.44826	Sterimol/B2: 3.28856	Sterimol/B3: 3.38333
Sterimol/B4: 4.54561	Sterimol/L: 13.8464

Surface and Volume Properties
Accessible surface: 405.986	Positive charged surface: 235.289	Negative charged surface: 170.697	Volume: 170
Hydrophobic surface: 112.194	Hydrophilic surface: 293.792

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.