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CHEMBRIDGE-ZINC01190074

 MMsINC code: MMs00684500
Type: Neutral
Formula: C21H16N4O2
SMILES:   Oc1ccccc1\C=N\NC(=O)c1[nH]nc(c1)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H16N4O2/c26-20-8-4-3-7-17(20)13-22-25-21(27)19-12-18(23-24-19)16-10-9-14-5-1-2-6-15(14)11-16/h1-13,26H,(H,23,24)(H,25,27)/b22-13+

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Potential Energy
Epot(MMFF94)=106.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.385 g/mol  logS: -6.03822  SlogP: 3.6994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000456925  Sterimol/B1: 2.12429  Sterimol/B2: 2.16987  Sterimol/B3: 4.19507
  Sterimol/B4: 4.22288  Sterimol/L: 22.4212 
 
 Surface and Volume Properties
  Accessible surface: 645.652  Positive charged surface: 351.799  Negative charged surface: 282.782  Volume: 336.25
  Hydrophobic surface: 470.347  Hydrophilic surface: 175.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.