MMsINC Database Search


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MMsINC code: MMs00913065

Type: Neutral
Formula: C₂₅H₁₆F₃N₃

SMILES:

FC(F)(F)c1c2c(nc(c1)-c1ccccc1)n(nc2-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H16F3N3/c26-25(27,28)20-16-21(17-10-4-1-5-11-17)29-24-22(20)23(18-12-6-2-7-13-18)30-31(24)19-14-8-3-9-15-19/h1-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.467 kcal/mol

Physical Properties
Molecular Weight: 415.418 g/mol	logS: -9.2113	SlogP: 7.0848	Reactive groups: 0

Topological Properties
Globularity: 0.0439007	Sterimol/B1: 2.92278	Sterimol/B2: 3.46324	Sterimol/B3: 3.57883
Sterimol/B4: 10.2924	Sterimol/L: 16.8403

Surface and Volume Properties
Accessible surface: 638.94	Positive charged surface: 296.867	Negative charged surface: 332.563	Volume: 375.125
Hydrophobic surface: 547.658	Hydrophilic surface: 91.282

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.