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ASINEX-ZINC00104802

 MMsINC code: MMs00075734
Type: Tautomer
Formula: C14H16ClN5
SMILES:   Clc1c(cccc1NC(Nc1nc(cc(n1)C)C)=N)C
InChI:   InChI=1/C14H16ClN5/c1-8-5-4-6-11(12(8)15)19-13(16)20-14-17-9(2)7-10(3)18-14/h4-7H,1-3H3,(H3,16,17,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.77 g/mol  logS: -4.47895  SlogP: 3.51403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763861  Sterimol/B1: 2.98507  Sterimol/B2: 3.92482  Sterimol/B3: 4.25791
  Sterimol/B4: 5.77224  Sterimol/L: 15.6178 
 
 Surface and Volume Properties
  Accessible surface: 529.827  Positive charged surface: 328.624  Negative charged surface: 201.203  Volume: 274.875
  Hydrophobic surface: 439.361  Hydrophilic surface: 90.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00075733
ASINEX-ZINC00104802