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PUBCHEM-ZINC05178914

 MMsINC code: MMs03221097
Type: Neutral
Formula: C3H6N4O2
SMILES:   OC(=O)C(N)CN=[N+]=[N-]
InChI:   InChI=1/C3H6N4O2/c4-2(3(8)9)1-6-7-5/h2H,1,4H2,(H,8,9)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=32.3884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.107 g/mol  logS: 0.55614  SlogP: -0.2914  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142437  Sterimol/B1: 2.45901  Sterimol/B2: 2.85121  Sterimol/B3: 3.07557
  Sterimol/B4: 4.42854  Sterimol/L: 10.3726 
 
 Surface and Volume Properties
  Accessible surface: 289.86  Positive charged surface: 149.658  Negative charged surface: 140.202  Volume: 107.375
  Hydrophobic surface: 58.5053  Hydrophilic surface: 231.3547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.