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KEYORGANICS-ZINC01400216

 MMsINC code: MMs02105977
Type: Neutral
Formula: C20H16ClN3O2
SMILES:   Clc1cc(ccc1)COn1c2cccnc2nc1-c1ccc(OC)cc1
InChI:   InChI=1/C20H16ClN3O2/c1-25-17-9-7-15(8-10-17)20-23-19-18(6-3-11-22-19)24(20)26-13-14-4-2-5-16(21)12-14/h2-12H,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.82 g/mol  logS: -7.04852  SlogP: 4.6555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282507  Sterimol/B1: 2.53065  Sterimol/B2: 3.25819  Sterimol/B3: 4.42148
  Sterimol/B4: 9.64309  Sterimol/L: 15.7482 
 
 Surface and Volume Properties
  Accessible surface: 608.491  Positive charged surface: 338.663  Negative charged surface: 269.829  Volume: 338
  Hydrophobic surface: 538.811  Hydrophilic surface: 69.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.