MMsINC Database Search


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MMsINC code: MMs02162484

Type: Neutral
Formula: C₁₅H₁₃F₃N₂O₂

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(NCCc2ccccc2)cc1

InChI:

InChI=1/C15H13F3N2O2/c16-15(17,18)12-6-7-13(14(10-12)20(21)22)19-9-8-11-4-2-1-3-5-11/h1-7,10,19H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7831 kcal/mol

Physical Properties
Molecular Weight: 310.275 g/mol	logS: -4.85749	SlogP: 4.57967	Reactive groups: 0

Topological Properties
Globularity: 0.0595831	Sterimol/B1: 3.407	Sterimol/B2: 3.60192	Sterimol/B3: 3.74166
Sterimol/B4: 6.13263	Sterimol/L: 15.7327

Surface and Volume Properties
Accessible surface: 520.007	Positive charged surface: 213.945	Negative charged surface: 306.062	Volume: 261.375
Hydrophobic surface: 330.53	Hydrophilic surface: 189.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.