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PUBCHEM-ZINC01569281

 MMsINC code: MMs02814795
Type: Neutral
Formula: C7H9N3O5
SMILES:   O(C(=O)Cn1ccnc1[N+](=O)[O-])CCO
InChI:   InChI=1/C7H9N3O5/c11-3-4-15-6(12)5-9-2-1-8-7(9)10(13)14/h1-2,11H,3-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.165 g/mol  logS: -1.48071  SlogP: -0.4068  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0758088  Sterimol/B1: 2.51863  Sterimol/B2: 2.89566  Sterimol/B3: 3.62255
  Sterimol/B4: 5.83718  Sterimol/L: 12.6812 
 
 Surface and Volume Properties
  Accessible surface: 406.659  Positive charged surface: 257.569  Negative charged surface: 149.09  Volume: 176.25
  Hydrophobic surface: 205.211  Hydrophilic surface: 201.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.