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KEYORGANICS-ZINC04024811

 MMsINC code: MMs02117068
Type: Neutral
Formula: C8H5ClN2O2
SMILES:   ClC=1C=Cc2n(C=1)c(cn2)C(O)=O
InChI:   InChI=1/C8H5ClN2O2/c9-5-1-2-7-10-3-6(8(12)13)11(7)4-5/h1-4H,(H,12,13)

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Potential Energy
Epot(MMFF94)=8.76939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.593 g/mol  logS: -1.56887  SlogP: 1.7542  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.93647e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09878  Sterimol/B3: 4.18051
  Sterimol/B4: 4.76569  Sterimol/L: 10.6302 
 
 Surface and Volume Properties
  Accessible surface: 351.405  Positive charged surface: 163.062  Negative charged surface: 188.343  Volume: 158.875
  Hydrophobic surface: 232.187  Hydrophilic surface: 119.218
 
 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


MMs02117069
KEYORGANICS-ZINC04024811