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APOLLO-ZINC00159842

 MMsINC code: MMs00045565
Type: Neutral
Formula: C12H12Cl2N2O
SMILES:   Clc1ccccc1C(O)Cn1nc(cc1Cl)C
InChI:   InChI=1/C12H12Cl2N2O/c1-8-6-12(14)16(15-8)7-11(17)9-4-2-3-5-10(9)13/h2-6,11,17H,7H2,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=49.5771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.147 g/mol  logS: -3.37352  SlogP: 3.59382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309872  Sterimol/B1: 2.77789  Sterimol/B2: 2.88378  Sterimol/B3: 2.91843
  Sterimol/B4: 6.06003  Sterimol/L: 14.4712 
 
 Surface and Volume Properties
  Accessible surface: 456.873  Positive charged surface: 220.685  Negative charged surface: 236.187  Volume: 237
  Hydrophobic surface: 409.924  Hydrophilic surface: 46.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.