MMsINC Database Search


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MMsINC code: MMs01287127

Type: Neutral
Formula: C₁₆H₁₄F₃N₃

SMILES:

FC(F)(F)c1c2c(nc(c1)-c1ccc(cc1)C)n(nc2C)C

InChI:

InChI=1/C16H14F3N3/c1-9-4-6-11(7-5-9)13-8-12(16(17,18)19)14-10(2)21-22(3)15(14)20-13/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1483 kcal/mol

Physical Properties
Molecular Weight: 305.303 g/mol	logS: -5.77957	SlogP: 4.94164	Reactive groups: 0

Topological Properties
Globularity: 0.0153213	Sterimol/B1: 2.63716	Sterimol/B2: 2.63916	Sterimol/B3: 5.1942
Sterimol/B4: 5.56901	Sterimol/L: 15.3122

Surface and Volume Properties
Accessible surface: 513.121	Positive charged surface: 272.127	Negative charged surface: 231.218	Volume: 271.25
Hydrophobic surface: 400.96	Hydrophilic surface: 112.161

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.