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PUBCHEM-ZINC06093525

 MMsINC code: MMs03539747
Type: Neutral
Formula: C9H8N2O4
SMILES:   o1c(ccc1[N+](=O)[O-])\C=C\C1=NOCC1
InChI:   InChI=1/C9H8N2O4/c12-11(13)9-4-3-8(15-9)2-1-7-5-6-14-10-7/h1-4H,5-6H2/b2-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.173 g/mol  logS: -3.30698  SlogP: 1.9773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120519  Sterimol/B1: 2.38665  Sterimol/B2: 2.38788  Sterimol/B3: 2.5604
  Sterimol/B4: 6.24503  Sterimol/L: 14.098 
 
 Surface and Volume Properties
  Accessible surface: 410.551  Positive charged surface: 200.22  Negative charged surface: 210.33  Volume: 179
  Hydrophobic surface: 254.998  Hydrophilic surface: 155.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.