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PUBCHEM-ZINC05445822

 MMsINC code: MMs03271868
Type: Neutral
Formula: C20H13ClN4O2
SMILES:   Clc1cc(N\C=C\2/C(C)=C(c3n(c4c(n3)cccc4)C/2=O)C#N)c(O)cc1
InChI:   InChI=1/C20H13ClN4O2/c1-11-13(9-22)19-24-15-4-2-3-5-17(15)25(19)20(27)14(11)10-23-16-8-12(21)6-7-18(16)26/h2-8,10,23,26H,1H3/b14-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.803 g/mol  logS: -5.5086  SlogP: 4.34218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00553091  Sterimol/B1: 2.28683  Sterimol/B2: 2.80064  Sterimol/B3: 3.30512
  Sterimol/B4: 8.88552  Sterimol/L: 16.8358 
 
 Surface and Volume Properties
  Accessible surface: 601.062  Positive charged surface: 280.67  Negative charged surface: 320.391  Volume: 331.5
  Hydrophobic surface: 440.622  Hydrophilic surface: 160.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.