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CHEMBRIDGE-ZINC04996163

 MMsINC code: MMs00823826
Type: Neutral
Formula: C23H18N6
SMILES:   [nH]1c2c(c3nnc(nc13)N\N=C(\C)/c1c3c4c(CCc4ccc3)cc1)cccc2
InChI:   InChI=1/C23H18N6/c1-13(16-12-11-15-10-9-14-5-4-7-17(16)20(14)15)26-28-23-25-22-21(27-29-23)18-6-2-3-8-19(18)24-22/h2-8,11-12H,9-10H2,1H3,(H2,24,25,28,29)/b26-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.439 g/mol  logS: -8.40405  SlogP: 4.59394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00414323  Sterimol/B1: 1.969  Sterimol/B2: 2.38879  Sterimol/B3: 2.5125
  Sterimol/B4: 8.97441  Sterimol/L: 19.4855 
 
 Surface and Volume Properties
  Accessible surface: 637.228  Positive charged surface: 363.277  Negative charged surface: 257.037  Volume: 357.625
  Hydrophobic surface: 524.174  Hydrophilic surface: 113.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.