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PUBCHEM-ZINC00347221

 MMsINC code: MMs02660571
Type: Neutral
Formula: C16H14ClN5O
SMILES:   Clc1cc(-c2nc(nc(n2)N)NCc2ccccc2)c(O)cc1
InChI:   InChI=1/C16H14ClN5O/c17-11-6-7-13(23)12(8-11)14-20-15(18)22-16(21-14)19-9-10-4-2-1-3-5-10/h1-8,23H,9H2,(H3,18,19,20,21,22)

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Potential Energy
Epot(MMFF94)=-16.3816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.775 g/mol  logS: -5.99692  SlogP: 3.3583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416595  Sterimol/B1: 3.61532  Sterimol/B2: 3.65109  Sterimol/B3: 5.13801
  Sterimol/B4: 7.16589  Sterimol/L: 16.728 
 
 Surface and Volume Properties
  Accessible surface: 578.958  Positive charged surface: 329.091  Negative charged surface: 244.742  Volume: 294.125
  Hydrophobic surface: 404.573  Hydrophilic surface: 174.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.