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ENAMINE-ZINC03203862

 MMsINC code: MMs01305213
Type: Neutral
Formula: C12H11N3O2
SMILES:   O(NC=1NC=NC=CC=1)C(=O)c1ccccc1
InChI:   InChI=1/C12H11N3O2/c16-12(10-5-2-1-3-6-10)17-15-11-7-4-8-13-9-14-11/h1-9,15H,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.239 g/mol  logS: -2.67626  SlogP: 1.3346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150078  Sterimol/B1: 2.5616  Sterimol/B2: 2.66556  Sterimol/B3: 3.2835
  Sterimol/B4: 4.99619  Sterimol/L: 14.3522 
 
 Surface and Volume Properties
  Accessible surface: 449.099  Positive charged surface: 277.552  Negative charged surface: 171.547  Volume: 215
  Hydrophobic surface: 318.865  Hydrophilic surface: 130.234
 
 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.