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OTAVA-ZINC01933220

 MMsINC code: MMs02569254
Type: Neutral
Formula: C16H15ClN2O
SMILES:   Clc1ccccc1C1NNC(=C1)c1cc(ccc1O)C
InChI:   InChI=1/C16H15ClN2O/c1-10-6-7-16(20)12(8-10)15-9-14(18-19-15)11-4-2-3-5-13(11)17/h2-9,14,18-20H,1H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=92.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.762 g/mol  logS: -3.97547  SlogP: 3.63952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093907  Sterimol/B1: 2.55464  Sterimol/B2: 3.18859  Sterimol/B3: 4.41901
  Sterimol/B4: 5.77994  Sterimol/L: 14.6238 
 
 Surface and Volume Properties
  Accessible surface: 506.227  Positive charged surface: 278.725  Negative charged surface: 227.502  Volume: 268
  Hydrophobic surface: 414.861  Hydrophilic surface: 91.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.