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NCID-ZINC01582861

 MMsINC code: MMs02239822
Type: Neutral
Formula: C7H5ClN2O2
SMILES:   Clc1cc2OC(=O)Nc2cc1N
InChI:   InChI=1/C7H5ClN2O2/c8-3-1-6-5(2-4(3)9)10-7(11)12-6/h1-2H,9H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.582 g/mol  logS: -2.61753  SlogP: 1.8465  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.4162e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09821  Sterimol/B3: 2.56181
  Sterimol/B4: 5.33599  Sterimol/L: 10.8728 
 
 Surface and Volume Properties
  Accessible surface: 329.094  Positive charged surface: 165.514  Negative charged surface: 163.58  Volume: 144.875
  Hydrophobic surface: 167.283  Hydrophilic surface: 161.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.