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NCID-ZINC01558909

 MMsINC code: MMs02221807
Type: Neutral
Formula: C10H12N6O2
SMILES:   [O-][n+]1c2[n+]([O-])c(nc(N)c2nc(C)c1C(C)=C)N
InChI:   InChI=1/C10H12N6O2/c1-4(2)7-5(3)13-6-8(11)14-10(12)16(18)9(6)15(7)17/h1H2,2-3H3,(H4,11,12,14)

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Potential Energy
Epot(MMFF94)=91.2326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.246 g/mol  logS: -2.79839  SlogP: -0.59748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723192  Sterimol/B1: 2.48708  Sterimol/B2: 3.53234  Sterimol/B3: 3.65587
  Sterimol/B4: 6.71644  Sterimol/L: 12.3538 
 
 Surface and Volume Properties
  Accessible surface: 440.856  Positive charged surface: 288.845  Negative charged surface: 152.011  Volume: 215.75
  Hydrophobic surface: 187.635  Hydrophilic surface: 253.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.