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NCID-ZINC01563186

 MMsINC code: MMs02224989
Type: Neutral
Formula: C13H17N3O3
SMILES:   O(C(=O)CNN=Nc1ccccc1C(=O)CC)CC
InChI:   InChI=1/C13H17N3O3/c1-3-12(17)10-7-5-6-8-11(10)15-16-14-9-13(18)19-4-2/h5-8H,3-4,9H2,1-2H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.297 g/mol  logS: -2.40053  SlogP: 2.4307  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0106091  Sterimol/B1: 1.9762  Sterimol/B2: 2.37824  Sterimol/B3: 2.37843
  Sterimol/B4: 9.00202  Sterimol/L: 16.7446 
 
 Surface and Volume Properties
  Accessible surface: 547.167  Positive charged surface: 364.685  Negative charged surface: 182.482  Volume: 256.875
  Hydrophobic surface: 404.572  Hydrophilic surface: 142.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.