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ASINEX-ZINC04690627

 MMsINC code: MMs00360096
Type: Neutral
Formula: C18H19ClN4O4
SMILES:   Clc1cc(NC(=O)C(=O)NN\C(=C/C(=O)NCc2occc2)\C)ccc1C
InChI:   InChI=1/C18H19ClN4O4/c1-11-5-6-13(9-15(11)19)21-17(25)18(26)23-22-12(2)8-16(24)20-10-14-4-3-7-27-14/h3-9,22H,10H2,1-2H3,(H,20,24)(H,21,25)(H,23,26)/b12-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8826 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: 0.0130051  Sterimol/B1: 3.09896  Sterimol/B2: 3.18106  Sterimol/B3: 3.96321
  Sterimol/B4: 5.80266  Sterimol/L: 22.7596 
 
 Surface and Volume Properties
  Accessible surface: 692.421  Positive charged surface: 356.048  Negative charged surface: 336.373  Volume: 349.625
  Hydrophobic surface: 527.934  Hydrophilic surface: 164.487
 
 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


MMs00360097
ASINEX-ZINC04690627