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CHEMDIV-ZINC06732905

 MMsINC code: MMs01004421
Type: Neutral
Formula: C20H17ClN4O2
SMILES:   Clc1ccc(cc1)-c1nc2n(C=CN=C2)c1Nc1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H17ClN4O2/c1-26-16-8-7-15(11-17(16)27-2)23-20-19(13-3-5-14(21)6-4-13)24-18-12-22-9-10-25(18)20/h3-12,23H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.835 g/mol  logS: -5.16578  SlogP: 4.825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209788  Sterimol/B1: 2.23761  Sterimol/B2: 6.19989  Sterimol/B3: 6.97386
  Sterimol/B4: 7.85696  Sterimol/L: 14.3649 
 
 Surface and Volume Properties
  Accessible surface: 630.487  Positive charged surface: 416.496  Negative charged surface: 213.991  Volume: 346.875
  Hydrophobic surface: 541.428  Hydrophilic surface: 89.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.