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ASINEX-ZINC00075774

 MMsINC code: MMs00070066
Type: Tautomer
Formula: C15H19N5
SMILES:   n1c(cc(nc1NC(Nc1ccc(cc1C)C)=N)C)C
InChI:   InChI=1/C15H19N5/c1-9-5-6-13(10(2)7-9)19-14(16)20-15-17-11(3)8-12(4)18-15/h5-8H,1-4H3,(H3,16,17,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.352 g/mol  logS: -4.21858  SlogP: 3.16905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776277  Sterimol/B1: 3.67189  Sterimol/B2: 3.95647  Sterimol/B3: 4.48453
  Sterimol/B4: 4.78609  Sterimol/L: 16.6222 
 
 Surface and Volume Properties
  Accessible surface: 541.447  Positive charged surface: 364.369  Negative charged surface: 177.078  Volume: 276.625
  Hydrophobic surface: 449.715  Hydrophilic surface: 91.732
 
 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:


MMs00070065
ASINEX-ZINC00075774