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ENAMINE-ZINC05223596

 MMsINC code: MMs01601047
Type: Neutral
Formula: C8H12N4
SMILES:   n1c(cc(nc1N\N=C\C)C)C
InChI:   InChI=1/C8H12N4/c1-4-9-12-8-10-6(2)5-7(3)11-8/h4-5H,1-3H3,(H,10,11,12)/b9-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.212 g/mol  logS: -1.37775  SlogP: 1.51104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208445  Sterimol/B1: 2.37483  Sterimol/B2: 2.51281  Sterimol/B3: 4.4675
  Sterimol/B4: 4.55413  Sterimol/L: 12.9423 
 
 Surface and Volume Properties
  Accessible surface: 402.996  Positive charged surface: 284.878  Negative charged surface: 118.118  Volume: 171.75
  Hydrophobic surface: 320.414  Hydrophilic surface: 82.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.