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ENAMINE-ZINC03885842

 MMsINC code: MMs01527542
Type: Neutral
Formula: C16H16N4
SMILES:   n1nc(NN)c2c(cccc2)c1-c1cc(C)c(cc1)C
InChI:   InChI=1/C16H16N4/c1-10-7-8-12(9-11(10)2)15-13-5-3-4-6-14(13)16(18-17)20-19-15/h3-9H,17H2,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.332 g/mol  logS: -5.35253  SlogP: 3.19924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475911  Sterimol/B1: 2.64952  Sterimol/B2: 3.52157  Sterimol/B3: 3.80331
  Sterimol/B4: 5.95385  Sterimol/L: 14.6838 
 
 Surface and Volume Properties
  Accessible surface: 494.956  Positive charged surface: 280.024  Negative charged surface: 201.609  Volume: 262.5
  Hydrophobic surface: 359.806  Hydrophilic surface: 135.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.