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ASINEX-ZINC04170578

 MMsINC code: MMs00314636
Type: Neutral
Formula: C5H6N4O5
SMILES:   OCCn1cnc([N+](=O)[O-])c1[N+](=O)[O-]
InChI:   InChI=1/C5H6N4O5/c10-2-1-7-3-6-4(8(11)12)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)=44.8166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.126 g/mol  logS: -1.88355  SlogP: -0.0418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107775  Sterimol/B1: 2.39641  Sterimol/B2: 2.83941  Sterimol/B3: 3.06591
  Sterimol/B4: 6.09019  Sterimol/L: 11.5427 
 
 Surface and Volume Properties
  Accessible surface: 351.721  Positive charged surface: 168.048  Negative charged surface: 183.673  Volume: 149.5
  Hydrophobic surface: 122.131  Hydrophilic surface: 229.59
 
 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.