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PUBCHEM-ZINC06584942

 MMsINC code: MMs03809583
Type: Neutral
Formula: C8H12N4O
SMILES:   O1CCN(CC1)c1nc(ncc1)N
InChI:   InChI=1/C8H12N4O/c9-8-10-2-1-7(11-8)12-3-5-13-6-4-12/h1-2H,3-6H2,(H2,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.211 g/mol  logS: -1.14051  SlogP: -0.1046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664522  Sterimol/B1: 2.46054  Sterimol/B2: 2.60248  Sterimol/B3: 3.49117
  Sterimol/B4: 5.58179  Sterimol/L: 10.8937 
 
 Surface and Volume Properties
  Accessible surface: 364.678  Positive charged surface: 310.159  Negative charged surface: 54.5198  Volume: 171.25
  Hydrophobic surface: 237.572  Hydrophilic surface: 127.106
 
 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.