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ENAMINE-ZINC02584060

MMsINC code: MMs01252120

Type: Tautomer
Formula: C₉H₁₀F₃N

SMILES:

FC(F)(F)c1ccccc1CNC

InChI:

InChI=1/C9H10F3N/c1-13-6-7-4-2-3-5-8(7)9(10,11)12/h2-5,13H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4882 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 189.18 g/mol	logS: -2.18193	SlogP: 3.0027	Reactive groups: 0

Topological Properties
Globularity: 0.0880402	Sterimol/B1: 2.42454	Sterimol/B2: 3.25626	Sterimol/B3: 3.73637
Sterimol/B4: 4.92915	Sterimol/L: 10.9588

Surface and Volume Properties
Accessible surface: 356.886	Positive charged surface: 203.888	Negative charged surface: 152.998	Volume: 167
Hydrophobic surface: 247.847	Hydrophilic surface: 109.039

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01252119
ENAMINE-ZINC02584060