MMsINC Database Search


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MMsINC code: MMs02286719

Type: Neutral
Formula: C₁₄H₉F₃N₂

SMILES:

FC(F)(F)c1cc2nccc(c2cc1)-c1cc[nH]c1

InChI:

InChI=1/C14H9F3N2/c15-14(16,17)10-1-2-12-11(9-3-5-18-8-9)4-6-19-13(12)7-10/h1-8,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8658 kcal/mol

Physical Properties
Molecular Weight: 262.234 g/mol	logS: -3.89957	SlogP: 4.5602	Reactive groups: 0

Topological Properties
Globularity: 0.0472622	Sterimol/B1: 2.54224	Sterimol/B2: 2.85113	Sterimol/B3: 3.20399
Sterimol/B4: 7.05289	Sterimol/L: 13.0885

Surface and Volume Properties
Accessible surface: 439.898	Positive charged surface: 203.075	Negative charged surface: 231.538	Volume: 224
Hydrophobic surface: 243.212	Hydrophilic surface: 196.686

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

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Ions/Tautomers related molecules: no related molecules available.