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CHEMBRIDGE-ZINC00181753

 MMsINC code: MMs00593499
Type: Neutral
Formula: C16H22N6
SMILES:   n1c(cc(nc1N1CCN(CC1)c1nc(cc(n1)C)C)C)C
InChI:   InChI=1/C16H22N6/c1-11-9-12(2)18-15(17-11)21-5-7-22(8-6-21)16-19-13(3)10-14(4)20-16/h9-10H,5-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.394 g/mol  logS: -3.44564  SlogP: 1.82688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517092  Sterimol/B1: 2.24886  Sterimol/B2: 2.44847  Sterimol/B3: 4.70392
  Sterimol/B4: 6.81812  Sterimol/L: 15.9659 
 
 Surface and Volume Properties
  Accessible surface: 587.265  Positive charged surface: 445.158  Negative charged surface: 142.107  Volume: 302.625
  Hydrophobic surface: 533.641  Hydrophilic surface: 53.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.