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CHEMSTAR-ZINC00301284

 MMsINC code: MMs01074607
Type: Neutral
Formula: C10H7N3O5
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)c1occc1
InChI:   InChI=1/C10H7N3O5/c14-10(8-2-1-5-17-8)12-11-6-7-3-4-9(18-7)13(15)16/h1-6H,(H,12,14)/b11-6+

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Potential Energy
Epot(MMFF94)=89.1584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.182 g/mol  logS: -4.14278  SlogP: 1.5447  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.29694e-07  Sterimol/B1: 2.0972  Sterimol/B2: 2.09847  Sterimol/B3: 4.33629
  Sterimol/B4: 4.53995  Sterimol/L: 16.4855 
 
 Surface and Volume Properties
  Accessible surface: 466.345  Positive charged surface: 203.072  Negative charged surface: 263.273  Volume: 204.375
  Hydrophobic surface: 254.082  Hydrophilic surface: 212.263
 
 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.