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IBS-ZINC04764150

 MMsINC code: MMs01892061
Type: Neutral
Formula: C4H6N6O3
SMILES:   O=C1NC2NC(NC2N1)=N[N+](=O)[O-]
InChI:   InChI=1/C4H6N6O3/c11-4-7-1-2(8-4)6-3(5-1)9-10(12)13/h1-2H,(H2,5,6,9)(H2,7,8,11)/t1-,2+

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Potential Energy
Epot(MMFF94)=-23.9072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.131 g/mol  logS: -0.64466  SlogP: -2.3081  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.171598  Sterimol/B1: 2.53229  Sterimol/B2: 3.06982  Sterimol/B3: 4.15144
  Sterimol/B4: 4.303  Sterimol/L: 10.5964 
 
 Surface and Volume Properties
  Accessible surface: 334.759  Positive charged surface: 183.635  Negative charged surface: 151.124  Volume: 135.375
  Hydrophobic surface: 42.6381  Hydrophilic surface: 292.1209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.