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ASINEX-ZINC00728162

 MMsINC code: MMs00155800
Type: Neutral
Formula: C18H14ClN3O3
SMILES:   Clc1ccc(nc1)NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CC=C
InChI:   InChI=1/C18H14ClN3O3/c1-2-9-22-13-6-4-3-5-12(13)16(23)15(18(22)25)17(24)21-14-8-7-11(19)10-20-14/h2-8,10,23H,1,9H2,(H,20,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.781 g/mol  logS: -4.07294  SlogP: 3.1754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405876  Sterimol/B1: 2.097  Sterimol/B2: 2.5299  Sterimol/B3: 3.42621
  Sterimol/B4: 9.3402  Sterimol/L: 17.3029 
 
 Surface and Volume Properties
  Accessible surface: 580.702  Positive charged surface: 303.247  Negative charged surface: 277.456  Volume: 313.75
  Hydrophobic surface: 407.243  Hydrophilic surface: 173.459
 
 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.