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PUBCHEM-ZINC06761125

 MMsINC code: MMs03854436
Type: Neutral
Formula: C8H8N2O3
SMILES:   ONC(=C)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C8H8N2O3/c1-6(9-11)7-3-2-4-8(5-7)10(12)13/h2-5,9,11H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.163 g/mol  logS: -2.2052  SlogP: 1.5443  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.0337e-06  Sterimol/B1: 2.097  Sterimol/B2: 2.10261  Sterimol/B3: 2.47499
  Sterimol/B4: 6.25954  Sterimol/L: 12.249 
 
 Surface and Volume Properties
  Accessible surface: 357.929  Positive charged surface: 150.257  Negative charged surface: 207.673  Volume: 159.5
  Hydrophobic surface: 165.425  Hydrophilic surface: 192.504
 
 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.