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NCID-ZINC04715103

 MMsINC code: MMs02396083
Type: Neutral
Formula: C12H11Cl2N3O
SMILES:   Clc1cc(ccc1Cl)CCC=1N=C(NC(=O)C=1)N
InChI:   InChI=1/C12H11Cl2N3O/c13-9-4-2-7(5-10(9)14)1-3-8-6-11(18)17-12(15)16-8/h2,4-6H,1,3H2,(H3,15,16,17,18)

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Potential Energy
Epot(MMFF94)=-1.38242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.146 g/mol  logS: -4.09248  SlogP: 2.25437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248787  Sterimol/B1: 2.42159  Sterimol/B2: 3.13905  Sterimol/B3: 3.2135
  Sterimol/B4: 6.03821  Sterimol/L: 15.1399 
 
 Surface and Volume Properties
  Accessible surface: 487.617  Positive charged surface: 238.286  Negative charged surface: 249.332  Volume: 238.5
  Hydrophobic surface: 321.009  Hydrophilic surface: 166.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.