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NCID-ZINC01704746

 MMsINC code: MMs02333461
Type: Tautomer
Formula: C25H16Cl3N5
SMILES:   Clc1ccc(cc1)-c1nc2c(nc1-c1ccc(Cl)cc1)nc(N)cc2Nc1ccc(Cl)cc1
InChI:   InChI=1/C25H16Cl3N5/c26-16-5-1-14(2-6-16)22-23(15-3-7-17(27)8-4-15)33-25-24(32-22)20(13-21(29)31-25)30-19-11-9-18(28)10-12-19/h1-13H,(H3,29,30,31,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.797 g/mol  logS: -9.78125  SlogP: 7.6448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394795  Sterimol/B1: 2.42365  Sterimol/B2: 3.90089  Sterimol/B3: 4.48796
  Sterimol/B4: 8.69064  Sterimol/L: 20.5 
 
 Surface and Volume Properties
  Accessible surface: 735.64  Positive charged surface: 328.186  Negative charged surface: 402.777  Volume: 423.375
  Hydrophobic surface: 591.809  Hydrophilic surface: 143.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02333460
NCID-ZINC01704746