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NCID-ZINC01689934

 MMsINC code: MMs02322336
Type: Neutral
Formula: C9H11N3O4
SMILES:   o1c(ccc1[N+](=O)[O-])\C=C\C=N\NCCO
InChI:   InChI=1/C9H11N3O4/c13-7-6-11-10-5-1-2-8-3-4-9(16-8)12(14)15/h1-5,11,13H,6-7H2/b2-1+,10-5+

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Potential Energy
Epot(MMFF94)=71.7793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.204 g/mol  logS: -2.33939  SlogP: 0.7687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104694  Sterimol/B1: 2.4837  Sterimol/B2: 2.56367  Sterimol/B3: 2.83791
  Sterimol/B4: 6.34842  Sterimol/L: 16.3855 
 
 Surface and Volume Properties
  Accessible surface: 471.474  Positive charged surface: 273.776  Negative charged surface: 197.699  Volume: 201.5
  Hydrophobic surface: 264.536  Hydrophilic surface: 206.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.