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PUBCHEM-ZINC03871744

 MMsINC code: MMs03080675
Type: Neutral
Formula: C17H13ClN2O2
SMILES:   Clc1cc2c(N=C3N(CCC3(O)C2=O)c2ccccc2)cc1
InChI:   InChI=1/C17H13ClN2O2/c18-11-6-7-14-13(10-11)15(21)17(22)8-9-20(16(17)19-14)12-4-2-1-3-5-12/h1-7,10,22H,8-9H2/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=86.3288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.756 g/mol  logS: -4.73572  SlogP: 3.2077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406577  Sterimol/B1: 2.83606  Sterimol/B2: 2.99192  Sterimol/B3: 3.62578
  Sterimol/B4: 7.11632  Sterimol/L: 15.6795 
 
 Surface and Volume Properties
  Accessible surface: 509.077  Positive charged surface: 251.036  Negative charged surface: 258.041  Volume: 277.625
  Hydrophobic surface: 425.242  Hydrophilic surface: 83.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.