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ENAMINE-ZINC03200203

 MMsINC code: MMs01304074
Type: Neutral
Formula: C14H10ClN3O2
SMILES:   Clc1nc2n(nc(c2cc1C(O)=O)C)-c1ccccc1
InChI:   InChI=1/C14H10ClN3O2/c1-8-10-7-11(14(19)20)12(15)16-13(10)18(17-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=83.5639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.706 g/mol  logS: -4.69273  SlogP: 3.08052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264772  Sterimol/B1: 2.29729  Sterimol/B2: 2.53506  Sterimol/B3: 3.00456
  Sterimol/B4: 9.08593  Sterimol/L: 14.698 
 
 Surface and Volume Properties
  Accessible surface: 486.326  Positive charged surface: 240.894  Negative charged surface: 240.03  Volume: 248.75
  Hydrophobic surface: 374.774  Hydrophilic surface: 111.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01304075
ENAMINE-ZINC03200203