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TOSLAB-ZINC04777085

 MMsINC code: MMs03949049
Type: Neutral
Formula: C20H23ClN6O
SMILES:   Clc1cc2c([nH]cc2CCN/C(=N\C(=O)CC)/Nc2nc(cc(n2)C)C)cc1
InChI:   InChI=1/C20H23ClN6O/c1-4-18(28)26-19(27-20-24-12(2)9-13(3)25-20)22-8-7-14-11-23-17-6-5-15(21)10-16(14)17/h5-6,9-11,23H,4,7-8H2,1-3H3,(H2,22,24,25,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.898 g/mol  logS: -5.10434  SlogP: 3.76491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745984  Sterimol/B1: 2.00977  Sterimol/B2: 4.53667  Sterimol/B3: 5.51269
  Sterimol/B4: 11.7616  Sterimol/L: 17.0241 
 
 Surface and Volume Properties
  Accessible surface: 696.385  Positive charged surface: 430.549  Negative charged surface: 262.087  Volume: 378
  Hydrophobic surface: 544.031  Hydrophilic surface: 152.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.