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ASINEX-ZINC00405759

 MMsINC code: MMs00128291
Type: Tautomer
Formula: C14H16N4
SMILES:   [nH]1c2c(nc1CCn1nc(cc1C)C)cccc2
InChI:   InChI=1/C14H16N4/c1-10-9-11(2)18(17-10)8-7-14-15-12-5-3-4-6-13(12)16-14/h3-6,9H,7-8H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.31 g/mol  logS: -2.4226  SlogP: 2.88531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385301  Sterimol/B1: 2.36848  Sterimol/B2: 2.49947  Sterimol/B3: 3.31652
  Sterimol/B4: 5.99602  Sterimol/L: 16.1139 
 
 Surface and Volume Properties
  Accessible surface: 500.427  Positive charged surface: 321.716  Negative charged surface: 178.711  Volume: 246.125
  Hydrophobic surface: 437.604  Hydrophilic surface: 62.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00128290
ASINEX-ZINC00405759