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IBS-ZINC00549515

MMsINC code: MMs01753641

Type: Tautomer
Formula: C₇H₄F₃N₃

SMILES:

FC(F)(F)c1[nH]c2c(n1)cncc2

InChI:

InChI=1/C7H4F3N3/c8-7(9,10)6-12-4-1-2-11-3-5(4)13-6/h1-3H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9994 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 187.124 g/mol	logS: -1.43481	SlogP: 2.2882	Reactive groups: 0

Topological Properties
Globularity: 0.0271407	Sterimol/B1: 2.4304	Sterimol/B2: 2.56125	Sterimol/B3: 2.76788
Sterimol/B4: 5.30507	Sterimol/L: 10.4396

Surface and Volume Properties
Accessible surface: 329.938	Positive charged surface: 165.331	Negative charged surface: 164.607	Volume: 136.75
Hydrophobic surface: 157.309	Hydrophilic surface: 172.629

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Parent related molecule:

MMs01753640
IBS-ZINC00549515