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NCID-ZINC04921147

 MMsINC code: MMs02416332
Type: Neutral
Formula: C9H12N4O2
SMILES:   Oc1cc(ccc1)/C(=N\NC(=O)NN)/C
InChI:   InChI=1/C9H12N4O2/c1-6(12-13-9(15)11-10)7-3-2-4-8(14)5-7/h2-5,14H,10H2,1H3,(H2,11,13,15)/b12-6+

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Potential Energy
Epot(MMFF94)=88.4644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.221 g/mol  logS: -1.6416  SlogP: 0.2891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135241  Sterimol/B1: 1.98163  Sterimol/B2: 2.29749  Sterimol/B3: 2.52777
  Sterimol/B4: 7.0954  Sterimol/L: 12.6688 
 
 Surface and Volume Properties
  Accessible surface: 407.482  Positive charged surface: 247.666  Negative charged surface: 159.816  Volume: 189.875
  Hydrophobic surface: 196.175  Hydrophilic surface: 211.307
 
 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.