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NCID-ZINC00266179

 MMsINC code: MMs02213871
Type: Neutral
Formula: C8H9N3O5
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N/NC(OCC)=O
InChI:   InChI=1/C8H9N3O5/c1-2-15-8(12)10-9-5-6-3-4-7(16-6)11(13)14/h3-5H,2H2,1H3,(H,10,12)/b9-5-

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Potential Energy
Epot(MMFF94)=72.6591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.176 g/mol  logS: -3.02734  SlogP: 1.2678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133185  Sterimol/B1: 2.4474  Sterimol/B2: 2.72078  Sterimol/B3: 4.07095
  Sterimol/B4: 5.19814  Sterimol/L: 14.4778 
 
 Surface and Volume Properties
  Accessible surface: 437.093  Positive charged surface: 242.257  Negative charged surface: 194.835  Volume: 190.375
  Hydrophobic surface: 212.768  Hydrophilic surface: 224.325
 
 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.