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PUBCHEM-ZINC04093882

 MMsINC code: MMs03089284
Type: Neutral
Formula: C9H8N4O3
SMILES:   o1nc2c(n1)ccc(NCC=C)c2[N+](=O)[O-]
InChI:   InChI=1/C9H8N4O3/c1-2-5-10-7-4-3-6-8(12-16-11-6)9(7)13(14)15/h2-4,10H,1,5H2

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Potential Energy
Epot(MMFF94)=94.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.188 g/mol  logS: -2.92245  SlogP: 1.7289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412682  Sterimol/B1: 2.43241  Sterimol/B2: 3.28934  Sterimol/B3: 4.30357
  Sterimol/B4: 4.93299  Sterimol/L: 13.2113 
 
 Surface and Volume Properties
  Accessible surface: 403.377  Positive charged surface: 179.895  Negative charged surface: 223.482  Volume: 186.125
  Hydrophobic surface: 159.242  Hydrophilic surface: 244.135
 
 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.