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NCID-ZINC01608078

 MMsINC code: MMs02259636
Type: Neutral
Formula: C16H17N3
SMILES:   n12nc3c(cccc3)c1N=CC(=C2)C1CCCCC1
InChI:   InChI=1/C16H17N3/c1-2-6-12(7-3-1)13-10-17-16-14-8-4-5-9-15(14)18-19(16)11-13/h4-5,8-12H,1-3,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.333 g/mol  logS: -4.94213  SlogP: 4.1734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560418  Sterimol/B1: 2.85117  Sterimol/B2: 3.62309  Sterimol/B3: 3.62558
  Sterimol/B4: 4.8567  Sterimol/L: 16.1029 
 
 Surface and Volume Properties
  Accessible surface: 487.972  Positive charged surface: 305.869  Negative charged surface: 176.539  Volume: 255.625
  Hydrophobic surface: 426.251  Hydrophilic surface: 61.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.