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CHEMDIV-ZINC03896526

 MMsINC code: MMs00917989
Type: Neutral
Formula: C18H16N4O
SMILES:   o1c(ccc1C)-c1nc2n(C=CN=C2)c1Nc1cc(ccc1)C
InChI:   InChI=1/C18H16N4O/c1-12-4-3-5-14(10-12)20-18-17(15-7-6-13(2)23-15)21-16-11-19-8-9-22(16)18/h3-11,20H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.353 g/mol  logS: -4.68549  SlogP: 4.36424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127159  Sterimol/B1: 2.68552  Sterimol/B2: 5.03278  Sterimol/B3: 6.67215
  Sterimol/B4: 7.28137  Sterimol/L: 12.8875 
 
 Surface and Volume Properties
  Accessible surface: 555.093  Positive charged surface: 357.449  Negative charged surface: 197.645  Volume: 299
  Hydrophobic surface: 477.362  Hydrophilic surface: 77.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.