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CHEMBRIDGE-ZINC04962708

MMsINC code: MMs00815871

Type: Neutral
Formula: C19H17N5
SMILES:   n1ccccc1/C(=N\N=C(\Nc1ccccc1)/c1ncccc1)/C
InChI:   InChI=1/C19H17N5/c1-15(17-11-5-7-13-20-17)23-24-19(18-12-6-8-14-21-18)22-16-9-3-2-4-10-16/h2-14H,1H3,(H,22,24)/b23-15+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=141.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.38 g/mol  logS: -3.5525  SlogP: 3.7595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354147  Sterimol/B1: 2.71972  Sterimol/B2: 2.84729  Sterimol/B3: 3.30161
  Sterimol/B4: 9.6722  Sterimol/L: 15.5431 
 
 Surface and Volume Properties
  Accessible surface: 563.4  Positive charged surface: 356.626  Negative charged surface: 206.774  Volume: 315.5
  Hydrophobic surface: 496.449  Hydrophilic surface: 66.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.