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IBS-ZINC04764147

 MMsINC code: MMs01892060
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-/m1/s1

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Potential Energy
Epot(MMFF94)=36.8468 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: 0.0748761  Sterimol/B1: 2.8473  Sterimol/B2: 2.93943  Sterimol/B3: 3.27972
  Sterimol/B4: 4.31237  Sterimol/L: 11.4971 
 
 Surface and Volume Properties
  Accessible surface: 332.876  Positive charged surface: 179.158  Negative charged surface: 153.718  Volume: 132.625
  Hydrophobic surface: 33.6296  Hydrophilic surface: 299.2464
 
 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.