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PUBCHEM-ZINC03160403

 MMsINC code: MMs03003279
Type: Neutral
Formula: C11H16N6O
SMILES:   O=C(Nn1c(nnc1-n1nc(cc1C)C)CC)C
InChI:   InChI=1/C11H16N6O/c1-5-10-12-13-11(17(10)15-9(4)18)16-8(3)6-7(2)14-16/h6H,5H2,1-4H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.29 g/mol  logS: -1.74573  SlogP: 0.73301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459366  Sterimol/B1: 2.31146  Sterimol/B2: 3.42706  Sterimol/B3: 3.58328
  Sterimol/B4: 6.46041  Sterimol/L: 13.0115 
 
 Surface and Volume Properties
  Accessible surface: 480.527  Positive charged surface: 318.13  Negative charged surface: 162.397  Volume: 237.25
  Hydrophobic surface: 388.951  Hydrophilic surface: 91.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.