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APOLLO-ZINC02576647

 MMsINC code: MMs00055076
Type: Neutral
Formula: C16H11Cl2N3O2
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1\C=N\N=C\c1occc1
InChI:   InChI=1/C16H11Cl2N3O2/c1-10-12(9-20-19-8-11-4-3-7-22-11)16(21-23-10)15-13(17)5-2-6-14(15)18/h2-9H,1H3/b19-8+,20-9+

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Potential Energy
Epot(MMFF94)=82.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.189 g/mol  logS: -6.06797  SlogP: 5.00282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393934  Sterimol/B1: 2.45172  Sterimol/B2: 4.12838  Sterimol/B3: 4.2189
  Sterimol/B4: 8.6846  Sterimol/L: 16.1823 
 
 Surface and Volume Properties
  Accessible surface: 572.182  Positive charged surface: 247.264  Negative charged surface: 324.918  Volume: 298.375
  Hydrophobic surface: 500.566  Hydrophilic surface: 71.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.