MMsINC Database Search


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

MMsINC code: MMs00851737

Type: Neutral
Formula: C₁₄H₈F₃N₅O₂

SMILES:

FC(F)(F)c1nc(nc(c1)-c1ccccc1)-n1cc([N+](=O)[O-])nc1

InChI:

InChI=1/C14H8F3N5O2/c15-14(16,17)11-6-10(9-4-2-1-3-5-9)19-13(20-11)21-7-12(18-8-21)22(23)24/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.226 kcal/mol

Physical Properties
Molecular Weight: 335.245 g/mol	logS: -5.91771	SlogP: 3.5678	Reactive groups: 0

Topological Properties
Globularity: 0.00666517	Sterimol/B1: 2.156	Sterimol/B2: 2.81522	Sterimol/B3: 3.33238
Sterimol/B4: 7.42412	Sterimol/L: 15.6993

Surface and Volume Properties
Accessible surface: 521.226	Positive charged surface: 187.789	Negative charged surface: 327.902	Volume: 262.75
Hydrophobic surface: 255.581	Hydrophilic surface: 265.645

Pharmacophoric Properties
Hydrogen bond donors: 0	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.