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NCID-ZINC04707217

 MMsINC code: MMs02395324
Type: Neutral
Formula: C22H22N8O2
SMILES:   O=C(Nc1ccc(NC(N)=N)cc1)c1ccc(cc1)C(=O)Nc1ccc(NC(N)=N)cc1
InChI:   InChI=1/C22H22N8O2/c23-21(24)29-17-9-5-15(6-10-17)27-19(31)13-1-2-14(4-3-13)20(32)28-16-7-11-18(12-8-16)30-22(25)26/h1-12H,(H,27,31)(H,28,32)(H4,23,24,29)(H4,25,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.472 g/mol  logS: -6.02498  SlogP: 2.80194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160104  Sterimol/B1: 3.33792  Sterimol/B2: 3.36661  Sterimol/B3: 3.81364
  Sterimol/B4: 5.56345  Sterimol/L: 26.0067 
 
 Surface and Volume Properties
  Accessible surface: 730.835  Positive charged surface: 445.807  Negative charged surface: 285.028  Volume: 398.125
  Hydrophobic surface: 382.246  Hydrophilic surface: 348.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02395325
NCID-ZINC04707217