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CHEMDIV-ZINC00064826

 MMsINC code: MMs00830298
Type: Neutral
Formula: C14H17N3O2
SMILES:   OC(=O)C(Nc1ncnc2c1cccc2)CC(C)C
InChI:   InChI=1/C14H17N3O2/c1-9(2)7-12(14(18)19)17-13-10-5-3-4-6-11(10)15-8-16-13/h3-6,8-9,12H,7H2,1-2H3,(H,18,19)(H,15,16,17)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -3.7974  SlogP: 2.541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167493  Sterimol/B1: 2.24566  Sterimol/B2: 3.92484  Sterimol/B3: 4.05829
  Sterimol/B4: 6.98268  Sterimol/L: 13.2428 
 
 Surface and Volume Properties
  Accessible surface: 490.609  Positive charged surface: 313.547  Negative charged surface: 172.227  Volume: 254
  Hydrophobic surface: 299.141  Hydrophilic surface: 191.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs00830299
CHEMDIV-ZINC00064826