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ENAMINE-ZINC05072233

 MMsINC code: MMs01583340
Type: Neutral
Formula: C22H16N6O
SMILES:   Oc1ccc2c(cccc2)c1\C=N\Nc1nnc(c2c1cccc2)-c1[nH]ccn1
InChI:   InChI=1/C22H16N6O/c29-19-10-9-14-5-1-2-6-15(14)18(19)13-25-27-21-17-8-4-3-7-16(17)20(26-28-21)22-23-11-12-24-22/h1-13,29H,(H,23,24)(H,27,28)/b25-13+

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Potential Energy
Epot(MMFF94)=148.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.411 g/mol  logS: -6.70534  SlogP: 4.3247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000676466  Sterimol/B1: 2.12959  Sterimol/B2: 2.16287  Sterimol/B3: 5.24392
  Sterimol/B4: 6.14937  Sterimol/L: 19.7706 
 
 Surface and Volume Properties
  Accessible surface: 642.902  Positive charged surface: 368.302  Negative charged surface: 252.458  Volume: 352.625
  Hydrophobic surface: 480.639  Hydrophilic surface: 162.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.