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NCID-ZINC04974804

 MMsINC code: MMs02422853
Type: Neutral
Formula: C8H12N4O4
SMILES:   O=C1N(C)C(=O)N(C)C(N(C)C)=C1[N+](=O)[O-]
InChI:   InChI=1/C8H12N4O4/c1-9(2)6-5(12(15)16)7(13)11(4)8(14)10(6)3/h1-4H3

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Potential Energy
Epot(MMFF94)=35.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.208 g/mol  logS: -1.27998  SlogP: -0.4824  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.143353  Sterimol/B1: 2.26672  Sterimol/B2: 3.43281  Sterimol/B3: 3.54073
  Sterimol/B4: 7.78633  Sterimol/L: 10.7439 
 
 Surface and Volume Properties
  Accessible surface: 391.622  Positive charged surface: 291.558  Negative charged surface: 100.063  Volume: 194.875
  Hydrophobic surface: 256.284  Hydrophilic surface: 135.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.