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IBS-ZINC05206835

 MMsINC code: MMs01930189
Type: Tautomer
Formula: C18H16ClN5
SMILES:   Clc1ccc(cc1)-c1c2n(nc1C)C(n1ccnc1C)=CC(=N2)C
InChI:   InChI=1/C18H16ClN5/c1-11-10-16(23-9-8-20-13(23)3)24-18(21-11)17(12(2)22-24)14-4-6-15(19)7-5-14/h4-10H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.814 g/mol  logS: -5.02428  SlogP: 4.28683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122481  Sterimol/B1: 1.969  Sterimol/B2: 3.87686  Sterimol/B3: 4.27227
  Sterimol/B4: 9.21862  Sterimol/L: 16.2469 
 
 Surface and Volume Properties
  Accessible surface: 598.426  Positive charged surface: 339.03  Negative charged surface: 259.396  Volume: 317.625
  Hydrophobic surface: 544.631  Hydrophilic surface: 53.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01930188
IBS-ZINC05206835