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NCID-ZINC00402113

 MMsINC code: MMs02216540
Type: Neutral
Formula: C14H17N3O3
SMILES:   O(C)c1ccc(Nc2[nH]nc(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C14H17N3O3/c1-4-20-14(18)12-9(2)16-17-13(12)15-10-5-7-11(19-3)8-6-10/h5-8H,4H2,1-3H3,(H2,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.308 g/mol  logS: -2.82521  SlogP: 2.64702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702519  Sterimol/B1: 2.16685  Sterimol/B2: 2.21239  Sterimol/B3: 4.90754
  Sterimol/B4: 7.93182  Sterimol/L: 15.987 
 
 Surface and Volume Properties
  Accessible surface: 538.96  Positive charged surface: 355.141  Negative charged surface: 183.819  Volume: 265.125
  Hydrophobic surface: 420.293  Hydrophilic surface: 118.667
 
 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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Ions/Tautomers related molecules: no related molecules available.