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PUBCHEM-ZINC05974171

 MMsINC code: MMs03469825
Type: Neutral
Formula: C22H18N8
SMILES:   [nH]1c2cc(ccc2nc1-c1ccc(cc1)-c1[nH]c2cc(ccc2n1)C(N)=N)C(N)=N
InChI:   InChI=1/C22H18N8/c23-19(24)13-5-7-15-17(9-13)29-21(27-15)11-1-2-12(4-3-11)22-28-16-8-6-14(20(25)26)10-18(16)30-22/h1-10H,(H3,23,24)(H3,25,26)(H,27,29)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.442 g/mol  logS: -8.50136  SlogP: 3.34134  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.41003e-08  Sterimol/B1: 2.09825  Sterimol/B2: 2.09937  Sterimol/B3: 2.80406
  Sterimol/B4: 5.69387  Sterimol/L: 24.0082 
 
 Surface and Volume Properties
  Accessible surface: 656.264  Positive charged surface: 376.523  Negative charged surface: 279.742  Volume: 366.875
  Hydrophobic surface: 363.988  Hydrophilic surface: 292.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03469826
PUBCHEM-ZINC05974171