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ASINEX-ZINC04697879

 MMsINC code: MMs00361451
Type: Tautomer
Formula: C19H21ClN4O3
SMILES:   Clc1cc(C(=O)NN\C(=C\C(=O)Nc2ccc(N(C)C)cc2)\C)c(O)cc1
InChI:   InChI=1/C19H21ClN4O3/c1-12(22-23-19(27)16-11-13(20)4-9-17(16)25)10-18(26)21-14-5-7-15(8-6-14)24(2)3/h4-11,22,25H,1-3H3,(H,21,26)(H,23,27)/b12-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.855 g/mol  logS: -4.10321  SlogP: 2.8885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251055  Sterimol/B1: 2.25267  Sterimol/B2: 2.66526  Sterimol/B3: 4.25912
  Sterimol/B4: 9.58976  Sterimol/L: 20.3834 
 
 Surface and Volume Properties
  Accessible surface: 673.803  Positive charged surface: 403.535  Negative charged surface: 270.268  Volume: 358.25
  Hydrophobic surface: 539.231  Hydrophilic surface: 134.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00361450
ASINEX-ZINC04697879