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PUBCHEM-ZINC05705762

 MMsINC code: MMs03354606
Type: Neutral
Formula: C19H17N5O
SMILES:   o1c/2c(NC=N\C\2=N\Cc2cccnc2)c2cc3CCCCc3nc12
InChI:   InChI=1/C19H17N5O/c1-2-6-15-13(5-1)8-14-16-17(25-19(14)24-15)18(23-11-22-16)21-10-12-4-3-7-20-9-12/h3-4,7-9,11H,1-2,5-6,10H2,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.379 g/mol  logS: -4.88568  SlogP: 3.76854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607432  Sterimol/B1: 2.2796  Sterimol/B2: 2.44493  Sterimol/B3: 5.15456
  Sterimol/B4: 8.96655  Sterimol/L: 15.9264 
 
 Surface and Volume Properties
  Accessible surface: 564.078  Positive charged surface: 413.33  Negative charged surface: 144.751  Volume: 311.25
  Hydrophobic surface: 425.333  Hydrophilic surface: 138.745
 
 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.