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CHEMDIV-ZINC00194205

 MMsINC code: MMs00837728
Type: Neutral
Formula: C11H10ClN3O
SMILES:   Clc1nc(nc(Oc2ccc(cc2)C)c1)N
InChI:   InChI=1/C11H10ClN3O/c1-7-2-4-8(5-3-7)16-10-6-9(12)14-11(13)15-10/h2-6H,1H3,(H2,13,14,15)

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Potential Energy
Epot(MMFF94)=-0.899744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.674 g/mol  logS: -4.2238  SlogP: 2.81292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092144  Sterimol/B1: 3.35545  Sterimol/B2: 3.52935  Sterimol/B3: 3.92485
  Sterimol/B4: 4.4862  Sterimol/L: 14.448 
 
 Surface and Volume Properties
  Accessible surface: 448.962  Positive charged surface: 240.87  Negative charged surface: 208.092  Volume: 210.25
  Hydrophobic surface: 339.878  Hydrophilic surface: 109.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.