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NCID-ZINC05181810

 MMsINC code: MMs02446645
Type: Neutral
Formula: C9H8N2O3
SMILES:   O=C(N)\C=C/c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H8N2O3/c10-9(12)6-3-7-1-4-8(5-2-7)11(13)14/h1-6H,(H2,10,12)/b6-3-

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Potential Energy
Epot(MMFF94)=64.5975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.174 g/mol  logS: -2.93305  SlogP: 1.0933  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0605844  Sterimol/B1: 2.097  Sterimol/B2: 3.41429  Sterimol/B3: 3.4199
  Sterimol/B4: 4.52046  Sterimol/L: 12.1339 
 
 Surface and Volume Properties
  Accessible surface: 364.897  Positive charged surface: 180.788  Negative charged surface: 184.109  Volume: 166.625
  Hydrophobic surface: 194.541  Hydrophilic surface: 170.356
 
 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.