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PUBCHEM-ZINC06582784

 MMsINC code: MMs03808394
Type: Neutral
Formula: C17H14N4O2
SMILES:   OC(CO)c1nn(c2nc3c(nc12)cccc3)-c1ccccc1
InChI:   InChI=1/C17H14N4O2/c22-10-14(23)15-16-17(19-13-9-5-4-8-12(13)18-16)21(20-15)11-6-2-1-3-7-11/h1-9,14,22-23H,10H2/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.325 g/mol  logS: -3.61193  SlogP: 2.0899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540806  Sterimol/B1: 2.75633  Sterimol/B2: 2.97269  Sterimol/B3: 3.67478
  Sterimol/B4: 9.78296  Sterimol/L: 14.3237 
 
 Surface and Volume Properties
  Accessible surface: 554.19  Positive charged surface: 325.498  Negative charged surface: 228.692  Volume: 285.25
  Hydrophobic surface: 413.129  Hydrophilic surface: 141.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.