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PUBCHEM-ZINC01745860

 MMsINC code: MMs02819782
Type: Neutral
Formula: C8H14N4O
SMILES:   O=C1NC(N)=CC(=N1)NCCCC
InChI:   InChI=1/C8H14N4O/c1-2-3-4-10-7-5-6(9)11-8(13)12-7/h5H,2-4H2,1H3,(H4,9,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-24.9816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.227 g/mol  logS: -1.59814  SlogP: 0.2979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195485  Sterimol/B1: 2.37891  Sterimol/B2: 2.37925  Sterimol/B3: 3.15461
  Sterimol/B4: 5.05017  Sterimol/L: 14.2282 
 
 Surface and Volume Properties
  Accessible surface: 405.557  Positive charged surface: 299.26  Negative charged surface: 106.296  Volume: 177.625
  Hydrophobic surface: 189.197  Hydrophilic surface: 216.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.