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ENAMINE-ZINC05157959

 MMsINC code: MMs01593536
Type: Neutral
Formula: C13H20N4
SMILES:   n1c(cc(nc1NN=C1CCCCCC1)C)C
InChI:   InChI=1/C13H20N4/c1-10-9-11(2)15-13(14-10)17-16-12-7-5-3-4-6-8-12/h9H,3-8H2,1-2H3,(H,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.331 g/mol  logS: -3.01585  SlogP: 3.21554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394734  Sterimol/B1: 2.12742  Sterimol/B2: 2.90084  Sterimol/B3: 3.29426
  Sterimol/B4: 7.27363  Sterimol/L: 14.4191 
 
 Surface and Volume Properties
  Accessible surface: 494.171  Positive charged surface: 356.077  Negative charged surface: 138.094  Volume: 243.5
  Hydrophobic surface: 440.706  Hydrophilic surface: 53.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.