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COMGENEX-ZINC00252678

 MMsINC code: MMs01121082
Type: Neutral
Formula: C9H8ClN3O
SMILES:   Clc1cc(ccc1)-c1nc(OC)[nH]n1
InChI:   InChI=1/C9H8ClN3O/c1-14-9-11-8(12-13-9)6-3-2-4-7(10)5-6/h2-5H,1H3,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=32.4046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.636 g/mol  logS: -4.05545  SlogP: 2.1337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00817505  Sterimol/B1: 2.37463  Sterimol/B2: 2.37512  Sterimol/B3: 4.08361
  Sterimol/B4: 5.25184  Sterimol/L: 12.7209 
 
 Surface and Volume Properties
  Accessible surface: 406.203  Positive charged surface: 235.167  Negative charged surface: 171.036  Volume: 184.125
  Hydrophobic surface: 305.572  Hydrophilic surface: 100.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.