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CHEMBLOCK-ZINC04632384

 MMsINC code: MMs00567461
Type: Tautomer
Formula: C20H18ClN5
SMILES:   Clc1ccc(Nc2n3c(nc2-c2ccc(N(C)C)cc2)C=NC=C3)cc1
InChI:   InChI=1/C20H18ClN5/c1-25(2)17-9-3-14(4-10-17)19-20(23-16-7-5-15(21)6-8-16)26-12-11-22-13-18(26)24-19/h3-13,23H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.852 g/mol  logS: -4.99243  SlogP: 4.8738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571663  Sterimol/B1: 3.59969  Sterimol/B2: 3.90344  Sterimol/B3: 5.44396
  Sterimol/B4: 7.79745  Sterimol/L: 15.7971 
 
 Surface and Volume Properties
  Accessible surface: 610.34  Positive charged surface: 393.601  Negative charged surface: 216.739  Volume: 344.375
  Hydrophobic surface: 540.611  Hydrophilic surface: 69.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00567460
CHEMBLOCK-ZINC04632384