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PUBCHEM-ZINC04478004

 MMsINC code: MMs03124998
Type: Neutral
Formula: C22H19N7O
SMILES:   Oc1ccccc1\C=N\Nc1nc(nc(n1)Nc1ccccc1)Nc1ccccc1
InChI:   InChI=1/C22H19N7O/c30-19-14-8-7-9-16(19)15-23-29-22-27-20(24-17-10-3-1-4-11-17)26-21(28-22)25-18-12-5-2-6-13-18/h1-15,30H,(H3,24,25,26,27,28,29)/b23-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.442 g/mol  logS: -6.75614  SlogP: 4.5104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025903  Sterimol/B1: 3.05702  Sterimol/B2: 3.05779  Sterimol/B3: 3.32907
  Sterimol/B4: 12.8835  Sterimol/L: 16.8266 
 
 Surface and Volume Properties
  Accessible surface: 703.37  Positive charged surface: 440.166  Negative charged surface: 263.204  Volume: 377.625
  Hydrophobic surface: 546.972  Hydrophilic surface: 156.398
 
 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.