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PUBCHEM-ZINC06793840

 MMsINC code: MMs03861845
Type: Neutral
Formula: C11H10N2O2
SMILES:   O(C)c1ccc(-n2ncc(c2)C=O)cc1
InChI:   InChI=1/C11H10N2O2/c1-15-11-4-2-10(3-5-11)13-7-9(8-14)6-12-13/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.213 g/mol  logS: -1.59528  SlogP: 1.6934  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.005652  Sterimol/B1: 2.37447  Sterimol/B2: 2.37466  Sterimol/B3: 3.00886
  Sterimol/B4: 4.84264  Sterimol/L: 14.8895 
 
 Surface and Volume Properties
  Accessible surface: 411.444  Positive charged surface: 258.947  Negative charged surface: 152.497  Volume: 193.625
  Hydrophobic surface: 307.489  Hydrophilic surface: 103.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.