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CHEMDIV-ZINC01185729

 MMsINC code: MMs00863782
Type: Neutral
Formula: C20H14ClN3O2
SMILES:   Clc1ccc(cc1)CC(=O)Nc1cc2nc(oc2cc1)-c1cccnc1
InChI:   InChI=1/C20H14ClN3O2/c21-15-5-3-13(4-6-15)10-19(25)23-16-7-8-18-17(11-16)24-20(26-18)14-2-1-9-22-12-14/h1-9,11-12H,10H2,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.804 g/mol  logS: -6.20816  SlogP: 4.72437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338852  Sterimol/B1: 3.5671  Sterimol/B2: 3.91286  Sterimol/B3: 4.96751
  Sterimol/B4: 6.55369  Sterimol/L: 18.5383 
 
 Surface and Volume Properties
  Accessible surface: 617.701  Positive charged surface: 356.461  Negative charged surface: 261.24  Volume: 328.375
  Hydrophobic surface: 525.754  Hydrophilic surface: 91.947
 
 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.