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NCID-ZINC01700395

 MMsINC code: MMs02330144
Type: Neutral
Formula: C10H10N2O3
SMILES:   OC(=O)c1cc(cnc1)C(=O)NCC=C
InChI:   InChI=1/C10H10N2O3/c1-2-3-12-9(13)7-4-8(10(14)15)6-11-5-7/h2,4-6H,1,3H2,(H,12,13)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.201 g/mol  logS: -0.7385  SlogP: 0.6956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180959  Sterimol/B1: 2.23769  Sterimol/B2: 3.23627  Sterimol/B3: 3.73141
  Sterimol/B4: 3.86124  Sterimol/L: 15.0869 
 
 Surface and Volume Properties
  Accessible surface: 419.29  Positive charged surface: 264.179  Negative charged surface: 155.111  Volume: 191
  Hydrophobic surface: 200.682  Hydrophilic surface: 218.608
 
 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


MMs02330145
NCID-ZINC01700395