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PUBCHEM-ZINC06021813

 MMsINC code: MMs03497027
Type: Neutral
Formula: C12H13N5O2
SMILES:   O=C1N\N=C(/C=C(/N\N=C(/O)\c2nc1ccc2)\C)\C
InChI:   InChI=1/C12H13N5O2/c1-7-6-8(2)15-17-12(19)10-5-3-4-9(13-10)11(18)16-14-7/h3-6,14H,1-2H3,(H,16,18)(H,17,19)/b7-6-,15-8+

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Potential Energy
Epot(MMFF94)=128.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.269 g/mol  logS: -1.61314  SlogP: 0.9139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171907  Sterimol/B1: 2.28557  Sterimol/B2: 2.49493  Sterimol/B3: 2.64761
  Sterimol/B4: 8.27261  Sterimol/L: 12.1699 
 
 Surface and Volume Properties
  Accessible surface: 448.252  Positive charged surface: 268.923  Negative charged surface: 179.329  Volume: 232.375
  Hydrophobic surface: 288.764  Hydrophilic surface: 159.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.