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CHEMDIV-ZINC06857880

 MMsINC code: MMs01047492
Type: Ionized
Formula: C16H14N3O2-
SMILES:   O=C([O-])c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)C
InChI:   InChI=1/C16H15N3O2/c1-9-4-6-12(7-5-9)19-15-14(11(3)18-19)13(16(20)21)8-10(2)17-15/h4-8H,1-3H3,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.307 g/mol  logS: -4.69494  SlogP: 1.70926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132397  Sterimol/B1: 2.51931  Sterimol/B2: 2.52485  Sterimol/B3: 5.27849
  Sterimol/B4: 5.86643  Sterimol/L: 15.2908 
 
 Surface and Volume Properties
  Accessible surface: 512.523  Positive charged surface: 278.203  Negative charged surface: 228.855  Volume: 270
  Hydrophobic surface: 427.107  Hydrophilic surface: 85.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01047491
CHEMDIV-ZINC06857880