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PUBCHEM-ZINC06188312

 MMsINC code: MMs03589602
Type: Neutral
Formula: C27H22N6O
SMILES:   O=C(N\N=C\c1cc(ccc1)C)c1c2c(nc(c1)-c1cccnc1)n(nc2C)-c1ccccc1
InChI:   InChI=1/C27H22N6O/c1-18-8-6-9-20(14-18)16-29-31-27(34)23-15-24(21-10-7-13-28-17-21)30-26-25(23)19(2)32-33(26)22-11-4-3-5-12-22/h3-17H,1-2H3,(H,31,34)/b29-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.514 g/mol  logS: -7.44201  SlogP: 4.86324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021062  Sterimol/B1: 2.47155  Sterimol/B2: 4.20984  Sterimol/B3: 6.7877
  Sterimol/B4: 7.30745  Sterimol/L: 21.7894 
 
 Surface and Volume Properties
  Accessible surface: 763.962  Positive charged surface: 456.432  Negative charged surface: 296.963  Volume: 433.25
  Hydrophobic surface: 668.116  Hydrophilic surface: 95.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.