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PUBCHEM-ZINC05705696

 MMsINC code: MMs03354593
Type: Neutral
Formula: C19H17N5O
SMILES:   o1c/2c(NC=N\C\2=N\Cc2ccncc2)c2cc3CCCCc3nc12
InChI:   InChI=1/C19H17N5O/c1-2-4-15-13(3-1)9-14-16-17(25-19(14)24-15)18(23-11-22-16)21-10-12-5-7-20-8-6-12/h5-9,11H,1-4,10H2,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2981 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: 0.0541749  Sterimol/B1: 3.03951  Sterimol/B2: 3.11924  Sterimol/B3: 4.41202
  Sterimol/B4: 8.06999  Sterimol/L: 16.5684 
 
 Surface and Volume Properties
  Accessible surface: 567.883  Positive charged surface: 423.904  Negative charged surface: 139.088  Volume: 310.125
  Hydrophobic surface: 428.182  Hydrophilic surface: 139.701
 
 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.