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PUBCHEM-ZINC05511822

 MMsINC code: MMs03292432
Type: Neutral
Formula: C6H6FN3O2
SMILES:   Fc1cc([N+](=O)[O-])ccc1NN
InChI:   InChI=1/C6H6FN3O2/c7-5-3-4(10(11)12)1-2-6(5)9-8/h1-3,9H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.131 g/mol  logS: -2.1709  SlogP: 1.0195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00481477  Sterimol/B1: 2.12309  Sterimol/B2: 2.1747  Sterimol/B3: 2.48476
  Sterimol/B4: 5.31691  Sterimol/L: 11.2613 
 
 Surface and Volume Properties
  Accessible surface: 326.395  Positive charged surface: 149.504  Negative charged surface: 176.891  Volume: 137.25
  Hydrophobic surface: 154.027  Hydrophilic surface: 172.368
 
 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: no related molecules available.