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PUBCHEM-ZINC06091381

 MMsINC code: MMs03537384
Type: Neutral
Formula: C6H7N3O5
SMILES:   OCCn1cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C6H7N3O5/c10-2-1-7-4-5(8(11)12)3-6(7)9(13)14/h3-4,10H,1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.138 g/mol  logS: -1.41129  SlogP: 0.5632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802259  Sterimol/B1: 2.44208  Sterimol/B2: 2.99099  Sterimol/B3: 4.24497
  Sterimol/B4: 4.9732  Sterimol/L: 11.6784 
 
 Surface and Volume Properties
  Accessible surface: 361.965  Positive charged surface: 154.514  Negative charged surface: 207.451  Volume: 155.875
  Hydrophobic surface: 137.527  Hydrophilic surface: 224.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.