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PUBCHEM-ZINC05247762

 MMsINC code: MMs03227642
Type: Neutral
Formula: C8H12N4O4
SMILES:   O=C1NC(=O)NC(NC(CC)C)=C1[N+](=O)[O-]
InChI:   InChI=1/C8H12N4O4/c1-3-4(2)9-6-5(12(15)16)7(13)11-8(14)10-6/h4H,3H2,1-2H3,(H3,9,10,11,13,14)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=1.4268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.208 g/mol  logS: -2.2172  SlogP: -0.3403  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163655  Sterimol/B1: 2.36559  Sterimol/B2: 3.84454  Sterimol/B3: 4.97627
  Sterimol/B4: 5.53385  Sterimol/L: 10.9858 
 
 Surface and Volume Properties
  Accessible surface: 402.603  Positive charged surface: 224.805  Negative charged surface: 177.798  Volume: 191.125
  Hydrophobic surface: 141.411  Hydrophilic surface: 261.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.