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CHEMBRIDGE-ZINC04841240

 MMsINC code: MMs00798416
Type: Neutral
Formula: C18H12ClN3O2
SMILES:   Clc1ccc(cc1NC(=O)c1occc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C18H12ClN3O2/c19-12-8-7-11(17-20-13-4-1-2-5-14(13)21-17)10-15(12)22-18(23)16-6-3-9-24-16/h1-10H,(H,20,21)(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.766 g/mol  logS: -6.94609  SlogP: 4.7286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00569253  Sterimol/B1: 2.5121  Sterimol/B2: 2.6007  Sterimol/B3: 3.58736
  Sterimol/B4: 7.58593  Sterimol/L: 17.5314 
 
 Surface and Volume Properties
  Accessible surface: 575.619  Positive charged surface: 269.174  Negative charged surface: 306.445  Volume: 300
  Hydrophobic surface: 497.163  Hydrophilic surface: 78.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.