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NCID-ZINC01740684

 MMsINC code: MMs02359294
Type: Neutral
Formula: C14H15N3O3
SMILES:   Oc1ccccc1-c1nc(nc(c1)C)N(CC(O)=O)C
InChI:   InChI=1/C14H15N3O3/c1-9-7-11(10-5-3-4-6-12(10)18)16-14(15-9)17(2)8-13(19)20/h3-7,18H,8H2,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=50.5839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.292 g/mol  logS: -3.15935  SlogP: 1.67842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452937  Sterimol/B1: 2.09398  Sterimol/B2: 2.80894  Sterimol/B3: 3.70208
  Sterimol/B4: 8.1396  Sterimol/L: 14.8829 
 
 Surface and Volume Properties
  Accessible surface: 501.305  Positive charged surface: 329.151  Negative charged surface: 166.562  Volume: 257
  Hydrophobic surface: 354.836  Hydrophilic surface: 146.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs02359295
NCID-ZINC01740684