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MMsINC code: MMs00540732

Type: Neutral
Formula: C₉H₁₀F₃N₃O₂

SMILES:

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

InChI:

InChI=1/C9H10F3N3O2/c10-9(11,12)6-1-2-7(14-4-3-13)8(5-6)15(16)17/h1-2,5,14H,3-4,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6846 kcal/mol

Physical Properties
Molecular Weight: 249.192 g/mol	logS: -2.71948	SlogP: 2.2957	Reactive groups: 0

Topological Properties
Globularity: 0.0274535	Sterimol/B1: 2.523	Sterimol/B2: 2.60503	Sterimol/B3: 2.67188
Sterimol/B4: 6.71188	Sterimol/L: 13.2868

Surface and Volume Properties
Accessible surface: 426.117	Positive charged surface: 194.061	Negative charged surface: 232.056	Volume: 193.875
Hydrophobic surface: 168.318	Hydrophilic surface: 257.799

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00540733
CHEMBLOCK-ZINC03888816