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IBS-ZINC02413459

 MMsINC code: MMs01855999
Type: Neutral
Formula: C20H15ClN6
SMILES:   Clc1cc(-n2ncc3-c4nc(nn4C=Nc23)-c2cc(ccc2)C)ccc1C
InChI:   InChI=1/C20H15ClN6/c1-12-4-3-5-14(8-12)18-24-20-16-10-23-27(19(16)22-11-26(20)25-18)15-7-6-13(2)17(21)9-15/h3-11H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.835 g/mol  logS: -7.63928  SlogP: 4.58954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0085593  Sterimol/B1: 2.54074  Sterimol/B2: 2.94391  Sterimol/B3: 3.50961
  Sterimol/B4: 6.6525  Sterimol/L: 20.0482 
 
 Surface and Volume Properties
  Accessible surface: 630.604  Positive charged surface: 346.403  Negative charged surface: 284.202  Volume: 342.375
  Hydrophobic surface: 549.599  Hydrophilic surface: 81.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.