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NCID-ZINC01695260

 MMsINC code: MMs02326290
Type: Neutral
Formula: C7H9N3O4
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\NCCO
InChI:   InChI=1/C7H9N3O4/c11-4-3-8-9-5-6-1-2-7(14-6)10(12)13/h1-2,5,8,11H,3-4H2/b9-5+

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Potential Energy
Epot(MMFF94)=78.6498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.166 g/mol  logS: -1.83357  SlogP: 0.1036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176611  Sterimol/B1: 2.49048  Sterimol/B2: 2.56124  Sterimol/B3: 2.82996
  Sterimol/B4: 6.26136  Sterimol/L: 14.2961 
 
 Surface and Volume Properties
  Accessible surface: 416.26  Positive charged surface: 245.993  Negative charged surface: 170.266  Volume: 170.25
  Hydrophobic surface: 205.764  Hydrophilic surface: 210.496
 
 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.