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CHEMBRIDGE-ZINC03877924

 MMsINC code: MMs00755741
Type: Neutral
Formula: C5H6N4O5
SMILES:   OCCn1cc([N+](=O)[O-])nc1[N+](=O)[O-]
InChI:   InChI=1/C5H6N4O5/c10-2-1-7-3-4(8(11)12)6-5(7)9(13)14/h3,10H,1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.126 g/mol  logS: -2.17403  SlogP: -0.0418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829887  Sterimol/B1: 2.55334  Sterimol/B2: 2.73884  Sterimol/B3: 2.90989
  Sterimol/B4: 6.18333  Sterimol/L: 11.6066 
 
 Surface and Volume Properties
  Accessible surface: 358.822  Positive charged surface: 155.471  Negative charged surface: 203.351  Volume: 148.375
  Hydrophobic surface: 88.1755  Hydrophilic surface: 270.6465
 
 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.