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PUBCHEM-ZINC05886171

 MMsINC code: MMs03429087
Type: Neutral
Formula: C13H13N5O3
SMILES:   O=C(N=NC(=C)c1ccc(N(O)O)cc1)c1n[nH]c(c1)C
InChI:   InChI=1/C13H13N5O3/c1-8-7-12(16-14-8)13(19)17-15-9(2)10-3-5-11(6-4-10)18(20)21/h3-7,20-21H,2H2,1H3,(H,14,16)/b17-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.279 g/mol  logS: -2.34486  SlogP: 2.56622  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00189618  Sterimol/B1: 2.10049  Sterimol/B2: 2.51199  Sterimol/B3: 3.20498
  Sterimol/B4: 5.08642  Sterimol/L: 18.9948 
 
 Surface and Volume Properties
  Accessible surface: 535.631  Positive charged surface: 284.429  Negative charged surface: 251.202  Volume: 261
  Hydrophobic surface: 290.271  Hydrophilic surface: 245.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.