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AURORAFEINCHEMIE-ZINC06664915

 MMsINC code: MMs00477656
Type: Tautomer
Formula: C12H9Cl2N3
SMILES:   ClC=1n2c3c(nc2N=CC=1CCCl)cccc3
InChI:   InChI=1/C12H9Cl2N3/c13-6-5-8-7-15-12-16-9-3-1-2-4-10(9)17(12)11(8)14/h1-4,7H,5-6H2

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Potential Energy
Epot(MMFF94)=50.5893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.131 g/mol  logS: -4.65541  SlogP: 3.7885  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0325915  Sterimol/B1: 2.73268  Sterimol/B2: 2.81184  Sterimol/B3: 3.84041
  Sterimol/B4: 4.54621  Sterimol/L: 14.5291 
 
 Surface and Volume Properties
  Accessible surface: 441.954  Positive charged surface: 199.249  Negative charged surface: 242.705  Volume: 224.625
  Hydrophobic surface: 285.77  Hydrophilic surface: 156.184
 
 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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Parent related molecule:


MMs00477655
AURORAFEINCHEMIE-ZINC06664915