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KEYORGANICS-ZINC04023767

 MMsINC code: MMs02116423
Type: Neutral
Formula: C7H6N4O2
SMILES:   O=[N+]([O-])c1c2nn[nH]c2ccc1C
InChI:   InChI=1/C7H6N4O2/c1-4-2-3-5-6(9-10-8-5)7(4)11(12)13/h2-3H,1H3,(H,8,9,10)

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Potential Energy
Epot(MMFF94)=46.8888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.151 g/mol  logS: -2.10736  SlogP: 1.17452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449789  Sterimol/B1: 2.85521  Sterimol/B2: 2.87422  Sterimol/B3: 3.47821
  Sterimol/B4: 4.88504  Sterimol/L: 9.64029 
 
 Surface and Volume Properties
  Accessible surface: 339.519  Positive charged surface: 135.225  Negative charged surface: 204.294  Volume: 145.875
  Hydrophobic surface: 161.654  Hydrophilic surface: 177.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.