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NCID-ZINC04522676

 MMsINC code: MMs02389333
Type: Neutral
Formula: C4H6N6O2
SMILES:   O=[N+]([O-])C=1/C(/NC=NC=1N)=N\N
InChI:   InChI=1/C4H6N6O2/c5-3-2(10(11)12)4(9-6)8-1-7-3/h1H,6H2,(H3,5,7,8,9)

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Potential Energy
Epot(MMFF94)=61.1468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.132 g/mol  logS: -1.61595  SlogP: -1.7054  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0004571  Sterimol/B1: 2.09274  Sterimol/B2: 2.10277  Sterimol/B3: 2.52958
  Sterimol/B4: 6.79826  Sterimol/L: 9.84703 
 
 Surface and Volume Properties
  Accessible surface: 314.25  Positive charged surface: 193.925  Negative charged surface: 120.325  Volume: 132.375
  Hydrophobic surface: 21.43  Hydrophilic surface: 292.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.