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TOSLAB-ZINC04777089

 MMsINC code: MMs03949052
Type: Neutral
Formula: C20H24ClN7O
SMILES:   Clc1cc2c([nH]cc2CCN/C(=N\C(=O)NCC)/Nc2nc(cc(n2)C)C)cc1
InChI:   InChI=1/C20H24ClN7O/c1-4-22-20(29)28-18(27-19-25-12(2)9-13(3)26-19)23-8-7-14-11-24-17-6-5-15(21)10-16(14)17/h5-6,9-11,24H,4,7-8H2,1-3H3,(H3,22,23,25,26,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.64328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.913 g/mol  logS: -5.06364  SlogP: 3.55781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701861  Sterimol/B1: 2.55676  Sterimol/B2: 4.78069  Sterimol/B3: 5.37756
  Sterimol/B4: 11.9423  Sterimol/L: 16.9503 
 
 Surface and Volume Properties
  Accessible surface: 719.774  Positive charged surface: 455.324  Negative charged surface: 260.018  Volume: 390.75
  Hydrophobic surface: 556.474  Hydrophilic surface: 163.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.