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ASINEX-ZINC00134163

 MMsINC code: MMs00080784
Type: Neutral
Formula: C8H14N4O2
SMILES:   O=C1N(C2N(C)C(=O)N(C2N1C)C)C
InChI:   InChI=1/C8H14N4O2/c1-9-5-6(11(3)7(9)13)12(4)8(14)10(5)2/h5-6H,1-4H3/t5-,6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.27485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.226 g/mol  logS: 0.7467  SlogP: -0.367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13562  Sterimol/B1: 2.51444  Sterimol/B2: 2.92198  Sterimol/B3: 3.55306
  Sterimol/B4: 6.24027  Sterimol/L: 9.27044 
 
 Surface and Volume Properties
  Accessible surface: 377.901  Positive charged surface: 324.941  Negative charged surface: 52.9605  Volume: 186
  Hydrophobic surface: 294.514  Hydrophilic surface: 83.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.