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ASINEX-ZINC00042581

 MMsINC code: MMs00063047
Type: Neutral
Formula: C16H24N6O2
SMILES:   O=C(N\N=C\c1c(CC)c(\C=N\NC(=O)N)c(cc1CC)CC)N
InChI:   InChI=1/C16H24N6O2/c1-4-10-7-11(5-2)14(9-20-22-16(18)24)12(6-3)13(10)8-19-21-15(17)23/h7-9H,4-6H2,1-3H3,(H3,17,21,23)(H3,18,22,24)/b19-8+,20-9+

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Potential Energy
Epot(MMFF94)=87.2054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.408 g/mol  logS: -5.01746  SlogP: 1.37811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469352  Sterimol/B1: 2.21837  Sterimol/B2: 2.61561  Sterimol/B3: 4.61151
  Sterimol/B4: 7.50851  Sterimol/L: 17.5507 
 
 Surface and Volume Properties
  Accessible surface: 573.179  Positive charged surface: 378.873  Negative charged surface: 194.306  Volume: 321.5
  Hydrophobic surface: 251.256  Hydrophilic surface: 321.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.