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PUBCHEM-ZINC01543212

 MMsINC code: MMs02814093
Type: Neutral
Formula: C11H14N6O2
SMILES:   O(CCOC)Cn1c2ncnc(N)c2c(C#N)c1N
InChI:   InChI=1/C11H14N6O2/c1-18-2-3-19-6-17-10(14)7(4-12)8-9(13)15-5-16-11(8)17/h5H,2-3,6,14H2,1H3,(H2,13,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.273 g/mol  logS: -2.1147  SlogP: 0.354284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120345  Sterimol/B1: 2.40662  Sterimol/B2: 3.663  Sterimol/B3: 5.14785
  Sterimol/B4: 6.33799  Sterimol/L: 13.9275 
 
 Surface and Volume Properties
  Accessible surface: 502.086  Positive charged surface: 383.572  Negative charged surface: 112.699  Volume: 241.25
  Hydrophobic surface: 248.344  Hydrophilic surface: 253.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.