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NCID-ZINC01612924

 MMsINC code: MMs02263140
Type: Neutral
Formula: C11H14N2O3
SMILES:   O=C1NC(=O)N(C=C1C)C1CC(C=C1)CO
InChI:   InChI=1/C11H14N2O3/c1-7-5-13(11(16)12-10(7)15)9-3-2-8(4-9)6-14/h2-3,5,8-9,14H,4,6H2,1H3,(H,12,15,16)/t8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.0767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.244 g/mol  logS: -0.73438  SlogP: 0.379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288121  Sterimol/B1: 2.40098  Sterimol/B2: 3.88396  Sterimol/B3: 4.16294
  Sterimol/B4: 6.41187  Sterimol/L: 10.775 
 
 Surface and Volume Properties
  Accessible surface: 408.932  Positive charged surface: 272.245  Negative charged surface: 136.687  Volume: 206.875
  Hydrophobic surface: 225.684  Hydrophilic surface: 183.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.