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NCID-ZINC01588369

 MMsINC code: MMs02243926
Type: Neutral
Formula: C16H24N6
SMILES:   n1c(cc(nc1N)CC(C)C)-c1nc(nc(c1)CC(C)C)N
InChI:   InChI=1/C16H24N6/c1-9(2)5-11-7-13(21-15(17)19-11)14-8-12(6-10(3)4)20-16(18)22-14/h7-10H,5-6H2,1-4H3,(H2,17,19,21)(H2,18,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.41 g/mol  logS: -5.29102  SlogP: 2.49494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660122  Sterimol/B1: 3.52721  Sterimol/B2: 3.70851  Sterimol/B3: 4.98724
  Sterimol/B4: 6.26593  Sterimol/L: 17.3523 
 
 Surface and Volume Properties
  Accessible surface: 595.7  Positive charged surface: 449.341  Negative charged surface: 146.359  Volume: 309.25
  Hydrophobic surface: 319.443  Hydrophilic surface: 276.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.