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CHEMBRIDGE-ZINC00439625

 MMsINC code: MMs00615667
Type: Neutral
Formula: C10H9N5O2
SMILES:   O=[N+]([O-])c1cc(ccc1C)\C=N\n1cnnc1
InChI:   InChI=1/C10H9N5O2/c1-8-2-3-9(4-10(8)15(16)17)5-13-14-6-11-12-7-14/h2-7H,1H3/b13-5+

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Potential Energy
Epot(MMFF94)=71.2525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.215 g/mol  logS: -2.83523  SlogP: 1.37692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244448  Sterimol/B1: 2.64369  Sterimol/B2: 2.85074  Sterimol/B3: 3.17156
  Sterimol/B4: 5.62639  Sterimol/L: 13.7928 
 
 Surface and Volume Properties
  Accessible surface: 434.503  Positive charged surface: 232.882  Negative charged surface: 201.62  Volume: 203.125
  Hydrophobic surface: 286.475  Hydrophilic surface: 148.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.