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PUBCHEM-ZINC05941005

 MMsINC code: MMs03454187
Type: Neutral
Formula: C11H16N6O4
SMILES:   O(C(CO)CO)Cn1c2ncnc(N)c2c(C(=O)N)c1N
InChI:   InChI=1/C11H16N6O4/c12-8-6-7(10(14)20)9(13)17(11(6)16-3-15-8)4-21-5(1-18)2-19/h3,5,18-19H,1-2,4,13H2,(H2,14,20)(H2,12,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.287 g/mol  logS: -1.46817  SlogP: -1.7117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859784  Sterimol/B1: 2.50656  Sterimol/B2: 2.95289  Sterimol/B3: 4.27547
  Sterimol/B4: 7.80825  Sterimol/L: 13.122 
 
 Surface and Volume Properties
  Accessible surface: 516.382  Positive charged surface: 396.194  Negative charged surface: 115.193  Volume: 254.75
  Hydrophobic surface: 165.529  Hydrophilic surface: 350.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.