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NCID-ZINC05567350

 MMsINC code: MMs02476024
Type: Neutral
Formula: C11H12N2O3
SMILES:   OC(=O)\C(=N/NC(=O)Cc1ccccc1)\C
InChI:   InChI=1/C11H12N2O3/c1-8(11(15)16)12-13-10(14)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,14)(H,15,16)/b12-8+

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Potential Energy
Epot(MMFF94)=77.6977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.228 g/mol  logS: -2.13372  SlogP: 0.80577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738675  Sterimol/B1: 2.05969  Sterimol/B2: 3.6156  Sterimol/B3: 3.62156
  Sterimol/B4: 5.73922  Sterimol/L: 14.8836 
 
 Surface and Volume Properties
  Accessible surface: 450.206  Positive charged surface: 263.573  Negative charged surface: 186.634  Volume: 208.25
  Hydrophobic surface: 289.874  Hydrophilic surface: 160.332
 
 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


MMs02476025
NCID-ZINC05567350