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IBS-ZINC02301511

 MMsINC code: MMs01827602
Type: Neutral
Formula: C11H14N2O3
SMILES:   O(C(=O)C(=O)NNc1ccc(cc1)C)CC
InChI:   InChI=1/C11H14N2O3/c1-3-16-11(15)10(14)13-12-9-6-4-8(2)5-7-9/h4-7,12H,3H2,1-2H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.244 g/mol  logS: -2.49356  SlogP: 1.00122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00825012  Sterimol/B1: 2.37595  Sterimol/B2: 2.51167  Sterimol/B3: 3.77495
  Sterimol/B4: 4.06131  Sterimol/L: 16.9182 
 
 Surface and Volume Properties
  Accessible surface: 471.991  Positive charged surface: 286.162  Negative charged surface: 185.829  Volume: 215.125
  Hydrophobic surface: 333.109  Hydrophilic surface: 138.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.