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CHEMSTAR-ZINC04013997

 MMsINC code: MMs01086328
Type: Neutral
Formula: C8H8N2O3
SMILES:   O=C(N)c1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C8H8N2O3/c1-5-2-3-6(10(12)13)4-7(5)8(9)11/h2-4H,1H3,(H2,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.163 g/mol  logS: -2.90115  SlogP: 1.00212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171947  Sterimol/B1: 2.11403  Sterimol/B2: 2.50626  Sterimol/B3: 2.79926
  Sterimol/B4: 6.14544  Sterimol/L: 10.5656 
 
 Surface and Volume Properties
  Accessible surface: 345.519  Positive charged surface: 164.242  Negative charged surface: 181.278  Volume: 156.5
  Hydrophobic surface: 171.221  Hydrophilic surface: 174.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.