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ASINEX-ZINC04501898

 MMsINC code: MMs00343945
Type: Ionized
Formula: C16H17N4O2-
SMILES:   O=C([O-])CCC=1C(=Nc2n(nc3nc(cc(c23)C)C)C=1C)C
InChI:   InChI=1/C16H18N4O2/c1-8-7-9(2)17-15-14(8)16-18-10(3)12(5-6-13(21)22)11(4)20(16)19-15/h7H,5-6H2,1-4H3,(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.338 g/mol  logS: -3.85939  SlogP: 1.91524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399171  Sterimol/B1: 2.33022  Sterimol/B2: 3.04236  Sterimol/B3: 3.56635
  Sterimol/B4: 7.20006  Sterimol/L: 16.029 
 
 Surface and Volume Properties
  Accessible surface: 533.77  Positive charged surface: 301.665  Negative charged surface: 226.818  Volume: 283.5
  Hydrophobic surface: 385.068  Hydrophilic surface: 148.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00343944
ASINEX-ZINC04501898