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CHEMBRIDGE-ZINC02990492

 MMsINC code: MMs00746978
Type: Neutral
Formula: C10H13FN4O4
SMILES:   Fc1ccccc1CC([N+]([O-])=NOC)[N+]([O-])=NOC
InChI:   InChI=1/C10H13FN4O4/c1-18-12-14(16)10(15(17)13-19-2)7-8-5-3-4-6-9(8)11/h3-6,10H,7H2,1-2H3/b14-12+,15-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.236 g/mol  logS: -2.6066  SlogP: 1.74207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263705  Sterimol/B1: 2.04449  Sterimol/B2: 3.72268  Sterimol/B3: 5.1886
  Sterimol/B4: 7.63369  Sterimol/L: 12.8152 
 
 Surface and Volume Properties
  Accessible surface: 478.721  Positive charged surface: 292.41  Negative charged surface: 186.311  Volume: 233.375
  Hydrophobic surface: 381.489  Hydrophilic surface: 97.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.