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PUBCHEM-ZINC01292933

 MMsINC code: MMs02795839
Type: Neutral
Formula: C16H19N3O2
SMILES:   OC(=O)c1c2c(ncnc2NC2CCCCC2C)ccc1
InChI:   InChI=1/C16H19N3O2/c1-10-5-2-3-7-12(10)19-15-14-11(16(20)21)6-4-8-13(14)17-9-18-15/h4,6,8-10,12H,2-3,5,7H2,1H3,(H,20,21)(H,17,18,19)/t10-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.347 g/mol  logS: -3.88445  SlogP: 3.3186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198155  Sterimol/B1: 2.22782  Sterimol/B2: 3.73031  Sterimol/B3: 6.02095
  Sterimol/B4: 6.53246  Sterimol/L: 12.7939 
 
 Surface and Volume Properties
  Accessible surface: 471.719  Positive charged surface: 319.91  Negative charged surface: 146.403  Volume: 273.625
  Hydrophobic surface: 338.539  Hydrophilic surface: 133.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02795840
PUBCHEM-ZINC01292933