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ENAMINE-ZINC03526874

 MMsINC code: MMs01492005
Type: Neutral
Formula: C13H11N3O3
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC(=O)C(=O)N
InChI:   InChI=1/C13H11N3O3/c14-12(18)13(19)16-15-7-10-9-4-2-1-3-8(9)5-6-11(10)17/h1-7,17H,(H2,14,18)(H,16,19)/b15-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.249 g/mol  logS: -3.56474  SlogP: 0.4808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00163921  Sterimol/B1: 2.11538  Sterimol/B2: 2.20662  Sterimol/B3: 3.34136
  Sterimol/B4: 6.54977  Sterimol/L: 15.6069 
 
 Surface and Volume Properties
  Accessible surface: 466.37  Positive charged surface: 262.213  Negative charged surface: 193.086  Volume: 231
  Hydrophobic surface: 248.203  Hydrophilic surface: 218.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.