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KEYORGANICS-ZINC01386023

 MMsINC code: MMs02096346
Type: Tautomer
Formula: C20H16ClN3
SMILES:   Clc1ncccc1-c1nc2c(n1Cc1cc(ccc1)C)cccc2
InChI:   InChI=1/C20H16ClN3/c1-14-6-4-7-15(12-14)13-24-18-10-3-2-9-17(18)23-20(24)16-8-5-11-22-19(16)21/h2-12H,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.822 g/mol  logS: -6.41348  SlogP: 5.37482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16447  Sterimol/B1: 2.80311  Sterimol/B2: 4.04936  Sterimol/B3: 4.65031
  Sterimol/B4: 9.29767  Sterimol/L: 13.0578 
 
 Surface and Volume Properties
  Accessible surface: 552.587  Positive charged surface: 296.347  Negative charged surface: 256.241  Volume: 320.25
  Hydrophobic surface: 509.186  Hydrophilic surface: 43.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Parent related molecule:


MMs02096345
KEYORGANICS-ZINC01386023