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NCID-ZINC01592768

 MMsINC code: MMs02247192
Type: Neutral
Formula: C8H10N4O2
SMILES:   Oc1cc(ccc1)\C=N\NC(=O)NN
InChI:   InChI=1/C8H10N4O2/c9-11-8(14)12-10-5-6-2-1-3-7(13)4-6/h1-5,13H,9H2,(H2,11,12,14)/b10-5+

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Potential Energy
Epot(MMFF94)=73.7971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.194 g/mol  logS: -1.33544  SlogP: -0.101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0053115  Sterimol/B1: 2.13668  Sterimol/B2: 2.20887  Sterimol/B3: 2.56303
  Sterimol/B4: 5.44651  Sterimol/L: 12.9378 
 
 Surface and Volume Properties
  Accessible surface: 386.245  Positive charged surface: 243.136  Negative charged surface: 143.109  Volume: 176.125
  Hydrophobic surface: 158.07  Hydrophilic surface: 228.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.