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PUBCHEM-ZINC05330496

 MMsINC code: MMs03241199
Type: Neutral
Formula: C14H14N4O5
SMILES:   Oc1c(CO)c(CO)c(nc1C)N=Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H14N4O5/c1-8-13(21)11(6-19)12(7-20)14(15-8)17-16-9-2-4-10(5-3-9)18(22)23/h2-5,19-21H,6-7H2,1H3/b17-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.289 g/mol  logS: -2.61451  SlogP: 2.93662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168012  Sterimol/B1: 2.01994  Sterimol/B2: 2.48928  Sterimol/B3: 2.77876
  Sterimol/B4: 8.32059  Sterimol/L: 16.0514 
 
 Surface and Volume Properties
  Accessible surface: 549.313  Positive charged surface: 315.901  Negative charged surface: 233.413  Volume: 274
  Hydrophobic surface: 302.724  Hydrophilic surface: 246.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.