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PUBCHEM-ZINC04619562

 MMsINC code: MMs03142498
Type: Neutral
Formula: C17H15N5O4
SMILES:   Oc1ccc([N+](=O)[O-])cc1\C=N\NC(=O)Cn1c2c(nc1C)cccc2
InChI:   InChI=1/C17H15N5O4/c1-11-19-14-4-2-3-5-15(14)21(11)10-17(24)20-18-9-12-8-13(22(25)26)6-7-16(12)23/h2-9,23H,10H2,1H3,(H,20,24)/b18-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.338 g/mol  logS: -4.29887  SlogP: 2.37522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730243  Sterimol/B1: 2.09838  Sterimol/B2: 3.00232  Sterimol/B3: 4.70852
  Sterimol/B4: 7.79104  Sterimol/L: 18.6771 
 
 Surface and Volume Properties
  Accessible surface: 607.71  Positive charged surface: 327.148  Negative charged surface: 280.562  Volume: 314.375
  Hydrophobic surface: 399.215  Hydrophilic surface: 208.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.