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SPECS-ZINC04101032

 MMsINC code: MMs03936853
Type: Neutral
Formula: C9H12N4O4
SMILES:   O=C1N(C)C(=O)N(C)C(NCC=C)=C1[N+](=O)[O-]
InChI:   InChI=1/C9H12N4O4/c1-4-5-10-7-6(13(16)17)8(14)12(3)9(15)11(7)2/h4,10H,1,5H2,2-3H3

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Potential Energy
Epot(MMFF94)=35.2284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.219 g/mol  logS: -1.64526  SlogP: -0.2684  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0596051  Sterimol/B1: 2.29042  Sterimol/B2: 2.35684  Sterimol/B3: 3.39501
  Sterimol/B4: 7.75347  Sterimol/L: 13.2039 
 
 Surface and Volume Properties
  Accessible surface: 422.912  Positive charged surface: 270.062  Negative charged surface: 152.85  Volume: 206.25
  Hydrophobic surface: 210.414  Hydrophilic surface: 212.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.