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PUBCHEM-ZINC03871905

 MMsINC code: MMs03080806
Type: Neutral
Formula: C11H10N2O3
SMILES:   O=C/1c2c(ccnc2)C(=O)C\C\1=N/CCO
InChI:   InChI=1/C11H10N2O3/c14-4-3-13-9-5-10(15)7-1-2-12-6-8(7)11(9)16/h1-2,6,14H,3-5H2/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.212 g/mol  logS: -0.9909  SlogP: 0.284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039901  Sterimol/B1: 3.18115  Sterimol/B2: 3.33186  Sterimol/B3: 3.38258
  Sterimol/B4: 5.28781  Sterimol/L: 13.6125 
 
 Surface and Volume Properties
  Accessible surface: 408.777  Positive charged surface: 280.696  Negative charged surface: 128.081  Volume: 196.375
  Hydrophobic surface: 248.46  Hydrophilic surface: 160.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.