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AURORAFEINCHEMIE-ZINC06665649

 MMsINC code: MMs00477960
Type: Neutral
Formula: C10H5ClN2O
SMILES:   Clc1nc2c(c3nocc13)cccc2
InChI:   InChI=1/C10H5ClN2O/c11-10-7-5-14-13-9(7)6-3-1-2-4-8(6)12-10/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.616 g/mol  logS: -3.512  SlogP: 3.0294  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.50452e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09921  Sterimol/B3: 3.02287
  Sterimol/B4: 5.80987  Sterimol/L: 11.2342 
 
 Surface and Volume Properties
  Accessible surface: 361.966  Positive charged surface: 122.971  Negative charged surface: 227.923  Volume: 173.125
  Hydrophobic surface: 303.554  Hydrophilic surface: 58.412
 
 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.