MMsINC Database Search


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

MMsINC code: MMs02612856

Type: Neutral
Formula: C₁₃H₈F₃N₅

SMILES:

FC(F)(F)c1ncc(cc1)-c1n[nH]cc1-c1nccnc1

InChI:

InChI=1/C13H8F3N5/c14-13(15,16)11-2-1-8(5-19-11)12-9(6-20-21-12)10-7-17-3-4-18-10/h1-7H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.247 kcal/mol

Physical Properties
Molecular Weight: 291.236 g/mol	logS: -2.04633	SlogP: 3.259	Reactive groups: 0

Topological Properties
Globularity: 0.0489938	Sterimol/B1: 2.10921	Sterimol/B2: 3.68353	Sterimol/B3: 5.15036
Sterimol/B4: 5.79182	Sterimol/L: 12.5383

Surface and Volume Properties
Accessible surface: 459.386	Positive charged surface: 261.56	Negative charged surface: 197.826	Volume: 235
Hydrophobic surface: 229.782	Hydrophilic surface: 229.604

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.