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IFLAB-ZINC04243206

 MMsINC code: MMs02028364
Type: Neutral
Formula: C10H7ClN2O2
SMILES:   Clc1n(ncc1C(O)=O)-c1ccccc1
InChI:   InChI=1/C10H7ClN2O2/c11-9-8(10(14)15)6-12-13(9)7-4-2-1-3-5-7/h1-6H,(H,14,15)

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Potential Energy
Epot(MMFF94)=49.3419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.631 g/mol  logS: -2.55374  SlogP: 2.2239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191277  Sterimol/B1: 2.60863  Sterimol/B2: 2.77042  Sterimol/B3: 3.89943
  Sterimol/B4: 3.9683  Sterimol/L: 13.4366 
 
 Surface and Volume Properties
  Accessible surface: 396.391  Positive charged surface: 187.966  Negative charged surface: 208.425  Volume: 187.5
  Hydrophobic surface: 288.967  Hydrophilic surface: 107.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02028365
IFLAB-ZINC04243206