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PUBCHEM-ZINC06263492

 MMsINC code: MMs03645889
Type: Tautomer
Formula: C16H13N3O2
SMILES:   OC(=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)/t13-,14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=69.0741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.299 g/mol  logS: -2.67567  SlogP: 2.73617  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129643  Sterimol/B1: 3.05081  Sterimol/B2: 3.94781  Sterimol/B3: 4.14776
  Sterimol/B4: 7.04139  Sterimol/L: 13.9253 
 
 Surface and Volume Properties
  Accessible surface: 497.778  Positive charged surface: 259.677  Negative charged surface: 238.101  Volume: 265.125
  Hydrophobic surface: 246.975  Hydrophilic surface: 250.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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