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CHEMDIV-ZINC04929064

 MMsINC code: MMs00969223
Type: Neutral
Formula: C18H14ClN3O2
SMILES:   Clc1ccc(cc1)C1NC(=O)c2[nH]nc(c12)-c1ccc(OC)cc1
InChI:   InChI=1/C18H14ClN3O2/c1-24-13-8-4-11(5-9-13)16-14-15(10-2-6-12(19)7-3-10)20-18(23)17(14)22-21-16/h2-9,15H,1H3,(H,20,23)(H,21,22)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.782 g/mol  logS: -5.19012  SlogP: 3.667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160067  Sterimol/B1: 2.95383  Sterimol/B2: 4.56227  Sterimol/B3: 5.70422
  Sterimol/B4: 6.52468  Sterimol/L: 14.5488 
 
 Surface and Volume Properties
  Accessible surface: 551.628  Positive charged surface: 304.531  Negative charged surface: 247.098  Volume: 301.5
  Hydrophobic surface: 396.443  Hydrophilic surface: 155.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.