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ASINEX-ZINC00117849

 MMsINC code: MMs00077714
Type: Tautomer
Formula: C13H16N6
SMILES:   n1c(cccc1NC(Nc1nc(cc(n1)C)C)=N)C
InChI:   InChI=1/C13H16N6/c1-8-5-4-6-11(15-8)18-12(14)19-13-16-9(2)7-10(3)17-13/h4-7H,1-3H3,(H3,14,15,16,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.313 g/mol  logS: -2.9507  SlogP: 2.25563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00943615  Sterimol/B1: 2.41361  Sterimol/B2: 2.60099  Sterimol/B3: 3.53222
  Sterimol/B4: 5.74584  Sterimol/L: 15.4899 
 
 Surface and Volume Properties
  Accessible surface: 509.253  Positive charged surface: 345.814  Negative charged surface: 163.439  Volume: 254
  Hydrophobic surface: 404.205  Hydrophilic surface: 105.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Parent related molecule:


MMs00077713
ASINEX-ZINC00117849