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MDPI-ZINC04235339

 MMsINC code: MMs02184306
Type: Neutral
Formula: C10H10N2O3
SMILES:   OC(=O)Cc1cc2N\C(=N\O)\Cc2cc1
InChI:   InChI=1/C10H10N2O3/c13-10(14)4-6-1-2-7-5-9(12-15)11-8(7)3-6/h1-3,15H,4-5H2,(H,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.201 g/mol  logS: -1.61693  SlogP: 1.06934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548916  Sterimol/B1: 2.64065  Sterimol/B2: 2.98211  Sterimol/B3: 3.58395
  Sterimol/B4: 5.1504  Sterimol/L: 13.5774 
 
 Surface and Volume Properties
  Accessible surface: 406.553  Positive charged surface: 264.941  Negative charged surface: 141.612  Volume: 186.125
  Hydrophobic surface: 197.208  Hydrophilic surface: 209.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02184307
MDPI-ZINC04235339