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CHEMBRIDGE-ZINC04949294

 MMsINC code: MMs00813111
Type: Neutral
Formula: C9H10N2O3
SMILES:   OC(=O)C(NC(=O)c1cccnc1)C
InChI:   InChI=1/C9H10N2O3/c1-6(9(13)14)11-8(12)7-3-2-4-10-5-7/h2-6H,1H3,(H,11,12)(H,13,14)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.19 g/mol  logS: -0.59592  SlogP: 0.2845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562219  Sterimol/B1: 2.34729  Sterimol/B2: 2.44042  Sterimol/B3: 3.59513
  Sterimol/B4: 4.80188  Sterimol/L: 12.872 
 
 Surface and Volume Properties
  Accessible surface: 388.832  Positive charged surface: 248.511  Negative charged surface: 140.322  Volume: 178.625
  Hydrophobic surface: 223.444  Hydrophilic surface: 165.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00813112
CHEMBRIDGE-ZINC04949294