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PUBCHEM-ZINC00339534

 MMsINC code: MMs02658869
Type: Neutral
Formula: C7H7N5O
SMILES:   O=C1N=C(N)N(c2nccnc12)C
InChI:   InChI=1/C7H7N5O/c1-12-5-4(9-2-3-10-5)6(13)11-7(12)8/h2-3H,1H3,(H2,8,11,13)

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Potential Energy
Epot(MMFF94)=39.3703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.167 g/mol  logS: 0.01943  SlogP: -0.6187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151885  Sterimol/B1: 2.10171  Sterimol/B2: 2.18076  Sterimol/B3: 2.51301
  Sterimol/B4: 6.80286  Sterimol/L: 10.6799 
 
 Surface and Volume Properties
  Accessible surface: 342.221  Positive charged surface: 261.015  Negative charged surface: 81.2055  Volume: 151.875
  Hydrophobic surface: 167.188  Hydrophilic surface: 175.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.