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PUBCHEM-ZINC00445366

 MMsINC code: MMs02684920
Type: Neutral
Formula: C12H13N5O2
SMILES:   O=[N+]([O-])c1cc(ccc1C(C)C)\C=N\n1cnnc1
InChI:   InChI=1/C12H13N5O2/c1-9(2)11-4-3-10(5-12(11)17(18)19)6-15-16-7-13-14-8-16/h3-9H,1-2H3/b15-6+

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Potential Energy
Epot(MMFF94)=83.9161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.269 g/mol  logS: -3.86567  SlogP: 2.1919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588215  Sterimol/B1: 2.21033  Sterimol/B2: 3.07943  Sterimol/B3: 4.89213
  Sterimol/B4: 5.67588  Sterimol/L: 14.8063 
 
 Surface and Volume Properties
  Accessible surface: 477.286  Positive charged surface: 272.795  Negative charged surface: 204.491  Volume: 239.125
  Hydrophobic surface: 295.792  Hydrophilic surface: 181.494
 
 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.