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NCID-ZINC01612926

 MMsINC code: MMs02263142
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.4125 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: 0.124794  Sterimol/B1: 1.969  Sterimol/B2: 3.24943  Sterimol/B3: 4.01725
  Sterimol/B4: 7.10025  Sterimol/L: 12.5388 
 
 Surface and Volume Properties
  Accessible surface: 418.495  Positive charged surface: 277.691  Negative charged surface: 140.803  Volume: 207
  Hydrophobic surface: 227.803  Hydrophilic surface: 190.692
 
 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.