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ASINEX-ZINC04610853

 MMsINC code: MMs00355681
Type: Neutral
Formula: C18H19ClN4O4
SMILES:   Clc1cccc(NC(=O)C(=O)NN\C(=C/C(=O)NCc2occc2)\C)c1C
InChI:   InChI=1/C18H19ClN4O4/c1-11(9-16(24)20-10-13-5-4-8-27-13)22-23-18(26)17(25)21-15-7-3-6-14(19)12(15)2/h3-9,22H,10H2,1-2H3,(H,20,24)(H,21,25)(H,23,26)/b11-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.827 g/mol  logS: -4.62236  SlogP: 2.28732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181707  Sterimol/B1: 2.18372  Sterimol/B2: 2.26082  Sterimol/B3: 4.21728
  Sterimol/B4: 8.10679  Sterimol/L: 21.855 
 
 Surface and Volume Properties
  Accessible surface: 678.304  Positive charged surface: 346.431  Negative charged surface: 331.873  Volume: 348.875
  Hydrophobic surface: 525.509  Hydrophilic surface: 152.795
 
 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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Ions/Tautomers related molecules


MMs00355682
ASINEX-ZINC04610853