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NCID-ZINC04459504

 MMsINC code: MMs02388725
Type: Neutral
Formula: C18H13ClN2O2
SMILES:   Clc1cc(\C=N/NC(=O)c2c3c(ccc2)cccc3)c(O)cc1
InChI:   InChI=1/C18H13ClN2O2/c19-14-8-9-17(22)13(10-14)11-20-21-18(23)16-7-3-5-12-4-1-2-6-15(12)16/h1-11,22H,(H,21,23)/b20-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.767 g/mol  logS: -5.78837  SlogP: 3.9627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280091  Sterimol/B1: 3.23849  Sterimol/B2: 3.8166  Sterimol/B3: 4.05935
  Sterimol/B4: 5.24808  Sterimol/L: 15.9768 
 
 Surface and Volume Properties
  Accessible surface: 532.255  Positive charged surface: 258.952  Negative charged surface: 262.501  Volume: 292.5
  Hydrophobic surface: 415.359  Hydrophilic surface: 116.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.