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PUBCHEM-ZINC01633045

 MMsINC code: MMs02817036
Type: Neutral
Formula: C11H16N4O2
SMILES:   O(CCO)Cn1c2ncnc(N)c2c(C)c1C
InChI:   InChI=1/C11H16N4O2/c1-7-8(2)15(6-17-4-3-16)11-9(7)10(12)13-5-14-11/h5,16H,3-4,6H2,1-2H3,(H2,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.275 g/mol  logS: -1.86031  SlogP: 0.86314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975086  Sterimol/B1: 3.01197  Sterimol/B2: 3.02445  Sterimol/B3: 3.88716
  Sterimol/B4: 7.49488  Sterimol/L: 13.303 
 
 Surface and Volume Properties
  Accessible surface: 470.667  Positive charged surface: 357.633  Negative charged surface: 107.228  Volume: 226.875
  Hydrophobic surface: 282.387  Hydrophilic surface: 188.28
 
 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.