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PUBCHEM-ZINC05635082

 MMsINC code: MMs03331067
Type: Neutral
Formula: C12H12Cl2N2O
SMILES:   Clc1cc(Cl)ccc1CC(O)n1ccnc1C
InChI:   InChI=1/C12H12Cl2N2O/c1-8-15-4-5-16(8)12(17)6-9-2-3-10(13)7-11(9)14/h2-5,7,12,17H,6H2,1H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=45.0756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.147 g/mol  logS: -2.85154  SlogP: 3.32739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452493  Sterimol/B1: 2.08481  Sterimol/B2: 2.62816  Sterimol/B3: 3.18161
  Sterimol/B4: 6.97789  Sterimol/L: 14.5174 
 
 Surface and Volume Properties
  Accessible surface: 451.116  Positive charged surface: 211.076  Negative charged surface: 240.04  Volume: 236.625
  Hydrophobic surface: 394.634  Hydrophilic surface: 56.482
 
 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.