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KEYORGANICS-ZINC01393447

 MMsINC code: MMs02101396
Type: Neutral
Formula: C20H18ClN5
SMILES:   Clc1ccc(cc1)-c1nc(nc(N(CC)CC)c1C#N)-c1ccncc1
InChI:   InChI=1/C20H18ClN5/c1-3-26(4-2)20-17(13-22)18(14-5-7-16(21)8-6-14)24-19(25-20)15-9-11-23-12-10-15/h5-12H,3-4H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.852 g/mol  logS: -6.08875  SlogP: 4.57688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136226  Sterimol/B1: 2.39206  Sterimol/B2: 2.68028  Sterimol/B3: 6.07567
  Sterimol/B4: 10.3686  Sterimol/L: 15.0812 
 
 Surface and Volume Properties
  Accessible surface: 618.354  Positive charged surface: 352.064  Negative charged surface: 257  Volume: 347.625
  Hydrophobic surface: 488.283  Hydrophilic surface: 130.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.