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ENAMINE-ZINC03228743

 MMsINC code: MMs01317824
Type: Neutral
Formula: C17H16ClN3O2
SMILES:   Clc1cc(-n2nc(c3c2NC2C(C3=O)=C(O)CCC2)C)ccc1
InChI:   InChI=1/C17H16ClN3O2/c1-9-14-16(23)15-12(6-3-7-13(15)22)19-17(14)21(20-9)11-5-2-4-10(18)8-11/h2,4-5,8,12,19,22H,3,6-7H2,1H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.787 g/mol  logS: -3.77173  SlogP: 3.80692  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0649941  Sterimol/B1: 2.02257  Sterimol/B2: 3.00315  Sterimol/B3: 3.4634
  Sterimol/B4: 8.77674  Sterimol/L: 15.2917 
 
 Surface and Volume Properties
  Accessible surface: 545.458  Positive charged surface: 296.249  Negative charged surface: 249.21  Volume: 296.125
  Hydrophobic surface: 453.598  Hydrophilic surface: 91.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01317825
ENAMINE-ZINC03228743


MMs01317826
ENAMINE-ZINC03228743