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PUBCHEM-ZINC05706093

 MMsINC code: MMs03354733
Type: Neutral
Formula: C19H17N5O
SMILES:   o1c/2c(NC=N\C\2=N\Cc2ncccc2)c2cc3CCCCc3nc12
InChI:   InChI=1/C19H17N5O/c1-2-7-15-12(5-1)9-14-16-17(25-19(14)24-15)18(23-11-22-16)21-10-13-6-3-4-8-20-13/h3-4,6,8-9,11H,1-2,5,7,10H2,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.379 g/mol  logS: -5.0386  SlogP: 3.76854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624005  Sterimol/B1: 2.67628  Sterimol/B2: 3.82607  Sterimol/B3: 4.12434
  Sterimol/B4: 8.23782  Sterimol/L: 16.9243 
 
 Surface and Volume Properties
  Accessible surface: 585.511  Positive charged surface: 422.715  Negative charged surface: 156.278  Volume: 313
  Hydrophobic surface: 449.815  Hydrophilic surface: 135.696
 
 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.