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CHEMBRIDGE-ZINC04738328

 MMsINC code: MMs00781470
Type: Neutral
Formula: C18H16N6O2
SMILES:   O(C)c1cc(ccc1O)\C=N/Nc1nc2[nH]c3c(c2nn1)cccc3C
InChI:   InChI=1/C18H16N6O2/c1-10-4-3-5-12-15(10)20-17-16(12)22-24-18(21-17)23-19-9-11-6-7-13(25)14(8-11)26-2/h3-9,25H,1-2H3,(H2,20,21,23,24)/b19-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.366 g/mol  logS: -5.22311  SlogP: 2.97472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156554  Sterimol/B1: 2.48579  Sterimol/B2: 2.50363  Sterimol/B3: 3.51284
  Sterimol/B4: 6.6478  Sterimol/L: 19.7569 
 
 Surface and Volume Properties
  Accessible surface: 608.187  Positive charged surface: 386.684  Negative charged surface: 215.789  Volume: 316.375
  Hydrophobic surface: 411.176  Hydrophilic surface: 197.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.