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ASINEX-ZINC00081257

 MMsINC code: MMs00071190
Type: Neutral
Formula: C16H12ClN3O2
SMILES:   Clc1ccc(nc1)NC(=O)c1c(noc1C)-c1ccccc1
InChI:   InChI=1/C16H12ClN3O2/c1-10-14(15(20-22-10)11-5-3-2-4-6-11)16(21)19-13-8-7-12(17)9-18-13/h2-9H,1H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.744 g/mol  logS: -4.4972  SlogP: 3.95072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947812  Sterimol/B1: 2.42546  Sterimol/B2: 3.76461  Sterimol/B3: 3.92823
  Sterimol/B4: 9.45339  Sterimol/L: 15.0853 
 
 Surface and Volume Properties
  Accessible surface: 535.263  Positive charged surface: 250.997  Negative charged surface: 284.265  Volume: 279.5
  Hydrophobic surface: 465.924  Hydrophilic surface: 69.339
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.