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CHEMBRIDGE-ZINC00669315

 MMsINC code: MMs00638849
Type: Neutral
Formula: C21H12ClN3O3
SMILES:   Clc1ccc(NC(=O)c2oc3c(c2)cccc3)cc1-c1oc2cccnc2n1
InChI:   InChI=1/C21H12ClN3O3/c22-15-8-7-13(11-14(15)21-25-19-17(28-21)6-3-9-23-19)24-20(26)18-10-12-4-1-2-5-16(12)27-18/h1-11H,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.798 g/mol  logS: -9.45456  SlogP: 5.5417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117612  Sterimol/B1: 2.85102  Sterimol/B2: 2.97797  Sterimol/B3: 3.87944
  Sterimol/B4: 8.05823  Sterimol/L: 19.5584 
 
 Surface and Volume Properties
  Accessible surface: 628.664  Positive charged surface: 338.279  Negative charged surface: 284.606  Volume: 338.125
  Hydrophobic surface: 524.862  Hydrophilic surface: 103.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.