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NCID-ZINC01684435

 MMsINC code: MMs02317864
Type: Neutral
Formula: C8H6N2O4
SMILES:   o1c(ccc1[N+](=O)[O-])\C=C\C=C=NO
InChI:   InChI=1/C8H6N2O4/c11-9-6-2-1-3-7-4-5-8(14-7)10(12)13/h1-5,11H/b3-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.146 g/mol  logS: -2.66653  SlogP: 1.8161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.006652  Sterimol/B1: 2.3164  Sterimol/B2: 2.5581  Sterimol/B3: 2.56445
  Sterimol/B4: 6.37873  Sterimol/L: 13.8708 
 
 Surface and Volume Properties
  Accessible surface: 403.117  Positive charged surface: 175.652  Negative charged surface: 227.465  Volume: 165.5
  Hydrophobic surface: 179.224  Hydrophilic surface: 223.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.