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PUBCHEM-ZINC06263492

 MMsINC code: MMs03645893
Type: Ionized
Formula: C16H12N3O2-
SMILES:   O=C([O-])c1ccc(cc1)C1C(C#N)C(=NC(=C)C1C#N)C
InChI:   InChI=1/C16H13N3O2/c1-9-13(7-17)15(14(8-18)10(2)19-9)11-3-5-12(6-4-11)16(20)21/h3-6,13-15H,1H2,2H3,(H,20,21)/p-1/t13-,14-,15+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.291 g/mol  logS: -2.93612  SlogP: 1.40147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152732  Sterimol/B1: 2.48578  Sterimol/B2: 4.62352  Sterimol/B3: 4.90643
  Sterimol/B4: 6.83636  Sterimol/L: 13.8107 
 
 Surface and Volume Properties
  Accessible surface: 504.996  Positive charged surface: 224  Negative charged surface: 280.996  Volume: 266
  Hydrophobic surface: 251.231  Hydrophilic surface: 253.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03645888
PUBCHEM-ZINC06263492