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BACHEM-ZINC02560820

 MMsINC code: MMs00483931
Type: Neutral
Formula: C9H10N2O3
SMILES:   OC(=O)CNC(=O)c1ccccc1N
InChI:   InChI=1/C9H10N2O3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.19 g/mol  logS: -1.24773  SlogP: 0.0832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00821901  Sterimol/B1: 2.3256  Sterimol/B2: 2.41988  Sterimol/B3: 2.56215
  Sterimol/B4: 6.10456  Sterimol/L: 13.0261 
 
 Surface and Volume Properties
  Accessible surface: 389.413  Positive charged surface: 235.643  Negative charged surface: 153.77  Volume: 172.625
  Hydrophobic surface: 196.389  Hydrophilic surface: 193.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs00483932
BACHEM-ZINC02560820