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NCID-ZINC01668201

 MMsINC code: MMs02304312
Type: Neutral
Formula: C11H14N2O3
SMILES:   O(C(=O)C(NC(=O)c1ccncc1)C)CC
InChI:   InChI=1/C11H14N2O3/c1-3-16-11(15)8(2)13-10(14)9-4-6-12-7-5-9/h4-8H,3H2,1-2H3,(H,13,14)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.244 g/mol  logS: -1.33546  SlogP: 0.763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456746  Sterimol/B1: 2.39973  Sterimol/B2: 3.90039  Sterimol/B3: 3.96396
  Sterimol/B4: 4.27047  Sterimol/L: 15.491 
 
 Surface and Volume Properties
  Accessible surface: 456.537  Positive charged surface: 318.118  Negative charged surface: 138.419  Volume: 216.125
  Hydrophobic surface: 328.364  Hydrophilic surface: 128.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.