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PUBCHEM-ZINC06576022

 MMsINC code: MMs03805441
Type: Neutral
Formula: C22H14N4O2
SMILES:   OC(=O)c1ccccc1\N=C/1\N2C(=Nc3c\1cccc3)c1c(cccc1)C2=N
InChI:   InChI=1/C22H14N4O2/c23-19-13-7-1-2-8-14(13)20-24-17-11-5-3-9-15(17)21(26(19)20)25-18-12-6-4-10-16(18)22(27)28/h1-12,23H,(H,27,28)/b23-19+,25-21-

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Potential Energy
Epot(MMFF94)=167.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.38 g/mol  logS: -6.45186  SlogP: 4.19597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153295  Sterimol/B1: 2.70093  Sterimol/B2: 4.47522  Sterimol/B3: 4.66264
  Sterimol/B4: 9.97395  Sterimol/L: 13.8991 
 
 Surface and Volume Properties
  Accessible surface: 577.112  Positive charged surface: 335.922  Negative charged surface: 241.19  Volume: 332.5
  Hydrophobic surface: 455.131  Hydrophilic surface: 121.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03805442
PUBCHEM-ZINC06576022