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CHEMBRIDGE-ZINC01745300

 MMsINC code: MMs00695291
Type: Neutral
Formula: C8H9N3O3
SMILES:   O\N=C(\N)/Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H9N3O3/c9-8(10-12)5-6-1-3-7(4-2-6)11(13)14/h1-4,12H,5H2,(H2,9,10)

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Potential Energy
Epot(MMFF94)=61.9669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.178 g/mol  logS: -2.30392  SlogP: 0.88367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168318  Sterimol/B1: 2.4212  Sterimol/B2: 2.70804  Sterimol/B3: 4.81507
  Sterimol/B4: 5.06348  Sterimol/L: 12.1086 
 
 Surface and Volume Properties
  Accessible surface: 386.937  Positive charged surface: 213.096  Negative charged surface: 173.841  Volume: 170.625
  Hydrophobic surface: 171.827  Hydrophilic surface: 215.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.