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NCID-ZINC05607819

 MMsINC code: MMs02480147
Type: Neutral
Formula: C12H18N4O2
SMILES:   O=C/1NCCCC\C\1=N/N=C/1\CCCCNC\1=O
InChI:   InChI=1/C12H18N4O2/c17-11-9(5-1-3-7-13-11)15-16-10-6-2-4-8-14-12(10)18/h1-8H2,(H,13,17)(H,14,18)/b15-9-,16-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.302 g/mol  logS: -1.76844  SlogP: 0.3836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915503  Sterimol/B1: 2.64783  Sterimol/B2: 3.24335  Sterimol/B3: 3.99282
  Sterimol/B4: 5.64397  Sterimol/L: 13.099 
 
 Surface and Volume Properties
  Accessible surface: 474.729  Positive charged surface: 350.421  Negative charged surface: 124.308  Volume: 235.625
  Hydrophobic surface: 325.82  Hydrophilic surface: 148.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.