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IFLAB-ZINC04033227

 MMsINC code: MMs02008365
Type: Neutral
Formula: C20H16ClN5O
SMILES:   Clc1ccc(NC(=O)Nc2cc(ccc2)-c2nc3n(C=CC=N3)c2C)cc1
InChI:   InChI=1/C20H16ClN5O/c1-13-18(25-19-22-10-3-11-26(13)19)14-4-2-5-17(12-14)24-20(27)23-16-8-6-15(21)7-9-16/h2-12H,1H3,(H2,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.835 g/mol  logS: -6.37313  SlogP: 5.34252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404652  Sterimol/B1: 3.06635  Sterimol/B2: 4.20956  Sterimol/B3: 4.78374
  Sterimol/B4: 7.74216  Sterimol/L: 17.0138 
 
 Surface and Volume Properties
  Accessible surface: 633.273  Positive charged surface: 341.724  Negative charged surface: 291.549  Volume: 342.25
  Hydrophobic surface: 495.507  Hydrophilic surface: 137.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.