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PUBCHEM-ZINC02577147

 MMsINC code: MMs02903694
Type: Neutral
Formula: C7H6N4O2
SMILES:   O=C1NC(=O)N(c2nccnc12)C
InChI:   InChI=1/C7H6N4O2/c1-11-5-4(8-2-3-9-5)6(12)10-7(11)13/h2-3H,1H3,(H,10,12,13)

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Potential Energy
Epot(MMFF94)=27.8477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.151 g/mol  logS: 0.22019  SlogP: -0.2238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194932  Sterimol/B1: 2.09878  Sterimol/B2: 2.14094  Sterimol/B3: 2.51299
  Sterimol/B4: 6.90857  Sterimol/L: 10.3391 
 
 Surface and Volume Properties
  Accessible surface: 335.356  Positive charged surface: 249.024  Negative charged surface: 86.3324  Volume: 147.875
  Hydrophobic surface: 172.547  Hydrophilic surface: 162.809
 
 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.