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ENAMINE-ZINC04218311

 MMsINC code: MMs01535237
Type: Neutral
Formula: C10H10ClN3
SMILES:   Clc1ccc(cc1)Cn1nccc1N
InChI:   InChI=1/C10H10ClN3/c11-9-3-1-8(2-4-9)7-14-10(12)5-6-13-14/h1-6H,7,12H2

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Potential Energy
Epot(MMFF94)=50.0379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.664 g/mol  logS: -2.24926  SlogP: 2.4334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152847  Sterimol/B1: 2.54887  Sterimol/B2: 3.18966  Sterimol/B3: 4.04471
  Sterimol/B4: 5.03378  Sterimol/L: 12.1984 
 
 Surface and Volume Properties
  Accessible surface: 400.965  Positive charged surface: 218.776  Negative charged surface: 182.19  Volume: 191.5
  Hydrophobic surface: 329.789  Hydrophilic surface: 71.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.