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NCID-ZINC01703634

 MMsINC code: MMs02332657
Type: Tautomer
Formula: C19H13Cl2N5
SMILES:   Clc1ccc(cc1)-c1nc2nc(N)cc(Nc3ccc(Cl)cc3)c2nc1
InChI:   InChI=1/C19H13Cl2N5/c20-12-3-1-11(2-4-12)16-10-23-18-15(9-17(22)26-19(18)25-16)24-14-7-5-13(21)6-8-14/h1-10H,(H3,22,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.254 g/mol  logS: -6.65178  SlogP: 5.3244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154579  Sterimol/B1: 2.77599  Sterimol/B2: 3.17916  Sterimol/B3: 4.80423
  Sterimol/B4: 5.02656  Sterimol/L: 20.8178 
 
 Surface and Volume Properties
  Accessible surface: 612.462  Positive charged surface: 295.121  Negative charged surface: 312.15  Volume: 330.375
  Hydrophobic surface: 465.967  Hydrophilic surface: 146.495
 
 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: 1
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Parent related molecule:


MMs02332656
NCID-ZINC01703634