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ASINEX-ZINC04599385

 MMsINC code: MMs00355020
Type: Neutral
Formula: C11H14F3N3O2
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(NCCCCN)cc1
InChI:   InChI=1/C11H14F3N3O2/c12-11(13,14)8-3-4-9(10(7-8)17(18)19)16-6-2-1-5-15/h3-4,7,16H,1-2,5-6,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.246 g/mol  logS: -3.12302  SlogP: 3.0759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214065  Sterimol/B1: 2.54152  Sterimol/B2: 2.57243  Sterimol/B3: 2.70414
  Sterimol/B4: 6.73973  Sterimol/L: 15.7686 
 
 Surface and Volume Properties
  Accessible surface: 486.788  Positive charged surface: 248.431  Negative charged surface: 238.356  Volume: 230.625
  Hydrophobic surface: 229.558  Hydrophilic surface: 257.23
 
 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


MMs00355021
ASINEX-ZINC04599385