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NCID-ZINC01720183

 MMsINC code: MMs02345156
Type: Neutral
Formula: C11H8ClNO
SMILES:   ClCc1cc2c(nc1C=O)cccc2
InChI:   InChI=1/C11H8ClNO/c12-6-9-5-8-3-1-2-4-10(8)13-11(9)7-14/h1-5,7H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.644 g/mol  logS: -2.87129  SlogP: 3.0525  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0224694  Sterimol/B1: 2.17533  Sterimol/B2: 3.20983  Sterimol/B3: 3.61326
  Sterimol/B4: 5.43778  Sterimol/L: 11.2622 
 
 Surface and Volume Properties
  Accessible surface: 387.353  Positive charged surface: 181.027  Negative charged surface: 200.79  Volume: 186
  Hydrophobic surface: 229.212  Hydrophilic surface: 158.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.