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CHEMBRIDGE-ZINC04990073

 MMsINC code: MMs00822346
Type: Neutral
Formula: C25H18N6
SMILES:   [nH]1c2c(cc(cc2)C)c2nnc(nc12)N\N=C\c1c2c(cc3c1cccc3)cccc2
InChI:   InChI=1/C25H18N6/c1-15-10-11-22-20(12-15)23-24(27-22)28-25(31-29-23)30-26-14-21-18-8-4-2-6-16(18)13-17-7-3-5-9-19(17)21/h2-14H,1H3,(H2,27,28,30,31)/b26-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.461 g/mol  logS: -9.60389  SlogP: 5.56692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00175208  Sterimol/B1: 2.48691  Sterimol/B2: 2.53093  Sterimol/B3: 4.447
  Sterimol/B4: 6.97695  Sterimol/L: 20.6501 
 
 Surface and Volume Properties
  Accessible surface: 662.378  Positive charged surface: 368.789  Negative charged surface: 270.604  Volume: 381.75
  Hydrophobic surface: 532.834  Hydrophilic surface: 129.544
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.