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MMsINC code: MMs02118017

Type: Neutral
Formula: C₁₅H₁₂F₅N₂+

SMILES:

Fc1cc(F)ccc1N\C(=[NH+]\C)\c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C15H11F5N2/c1-21-14(22-13-6-5-11(16)8-12(13)17)9-3-2-4-10(7-9)15(18,19)20/h2-8H,1H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5531 kcal/mol

Physical Properties
Molecular Weight: 315.265 g/mol	logS: -5.07176	SlogP: 2.8642	Reactive groups: 0

Topological Properties
Globularity: 0.117728	Sterimol/B1: 2.27942	Sterimol/B2: 2.30548	Sterimol/B3: 5.54396
Sterimol/B4: 6.99124	Sterimol/L: 14.8798

Surface and Volume Properties
Accessible surface: 512.11	Positive charged surface: 252.021	Negative charged surface: 260.089	Volume: 261
Hydrophobic surface: 355.718	Hydrophilic surface: 156.392

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs02118018
KEYORGANICS-ZINC04039866