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NCID-ZINC04707921

 MMsINC code: MMs02395761
Type: Neutral
Formula: C20H18N8O
SMILES:   ON\C(=N/Cc1ccccc1)\c1nc2c(nc(nc2N)-c2ccccc2)nc1N
InChI:   InChI=1/C20H18N8O/c21-16-14(19(28-29)23-11-12-7-3-1-4-8-12)24-15-17(22)25-18(27-20(15)26-16)13-9-5-2-6-10-13/h1-10,29H,11H2,(H,23,28)(H4,21,22,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.419 g/mol  logS: -5.64504  SlogP: 2.4432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033858  Sterimol/B1: 2.5898  Sterimol/B2: 3.51404  Sterimol/B3: 5.4226
  Sterimol/B4: 6.45478  Sterimol/L: 19.7806 
 
 Surface and Volume Properties
  Accessible surface: 648.232  Positive charged surface: 407.896  Negative charged surface: 234.861  Volume: 354.5
  Hydrophobic surface: 392.986  Hydrophilic surface: 255.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.