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CHEMBRIDGE-ZINC05008822

MMsINC code: MMs00825592

Type: Neutral
Formula: C19H18N6O2
SMILES:   O(CC)c1cc(ccc1O)\C=N\Nc1nc2[nH]c3c(cc(cc3)C)c2nn1
InChI:   InChI=1/C19H18N6O2/c1-3-27-16-9-12(5-7-15(16)26)10-20-24-19-22-18-17(23-25-19)13-8-11(2)4-6-14(13)21-18/h4-10,26H,3H2,1-2H3,(H2,21,22,24,25)/b20-10+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=108.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.393 g/mol  logS: -5.86377  SlogP: 3.36482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00334943  Sterimol/B1: 2.38599  Sterimol/B2: 2.50032  Sterimol/B3: 3.36747
  Sterimol/B4: 6.26111  Sterimol/L: 21.6463 
 
 Surface and Volume Properties
  Accessible surface: 659.751  Positive charged surface: 419.316  Negative charged surface: 234.191  Volume: 337.875
  Hydrophobic surface: 436.637  Hydrophilic surface: 223.114
 
 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.