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CHEMBLOCK-ZINC01080486

 MMsINC code: MMs00515258
Type: Tautomer
Formula: C19H14N8
SMILES:   n1c(nc(nc1-n1ccnc1)-n1ccnc1)Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C19H14N8/c1-2-6-15-14(4-1)5-3-7-16(15)22-17-23-18(26-10-8-20-12-26)25-19(24-17)27-11-9-21-13-27/h1-13H,(H,22,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.377 g/mol  logS: -6.3978  SlogP: 3.1398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021681  Sterimol/B1: 2.206  Sterimol/B2: 3.7133  Sterimol/B3: 4.33016
  Sterimol/B4: 8.79656  Sterimol/L: 15.9247 
 
 Surface and Volume Properties
  Accessible surface: 587.988  Positive charged surface: 378.24  Negative charged surface: 199.391  Volume: 325.25
  Hydrophobic surface: 449.88  Hydrophilic surface: 138.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00515257
CHEMBLOCK-ZINC01080486