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PUBCHEM-ZINC05818865

 MMsINC code: MMs03398034
Type: Neutral
Formula: C13H11Cl2N3O2
SMILES:   Clc1cccc(Cl)c1C1NC(Cc2[nH]cnc12)C(O)=O
InChI:   InChI=1/C13H11Cl2N3O2/c14-6-2-1-3-7(15)10(6)12-11-8(16-5-17-11)4-9(18-12)13(19)20/h1-3,5,9,12,18H,4H2,(H,16,17)(H,19,20)/t9-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=77.3664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.156 g/mol  logS: -3.45163  SlogP: 2.50027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173972  Sterimol/B1: 3.65826  Sterimol/B2: 3.81279  Sterimol/B3: 5.50265
  Sterimol/B4: 6.62844  Sterimol/L: 12.7167 
 
 Surface and Volume Properties
  Accessible surface: 474.106  Positive charged surface: 265.099  Negative charged surface: 209.006  Volume: 253.5
  Hydrophobic surface: 333.193  Hydrophilic surface: 140.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.