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ENAMINE-ZINC03423681

 MMsINC code: MMs01433308
Type: Neutral
Formula: C17H14ClN5O2
SMILES:   Clc1ccc(cc1)-c1nn(nn1)CC(=O)Nc1cc(ccc1)C(=O)C
InChI:   InChI=1/C17H14ClN5O2/c1-11(24)13-3-2-4-15(9-13)19-16(25)10-23-21-17(20-22-23)12-5-7-14(18)8-6-12/h2-9H,10H2,1H3,(H,19,25)

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Potential Energy
Epot(MMFF94)=85.9267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.785 g/mol  logS: -4.95812  SlogP: 3.1012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711635  Sterimol/B1: 2.54327  Sterimol/B2: 4.12629  Sterimol/B3: 4.39517
  Sterimol/B4: 7.47154  Sterimol/L: 18.2277 
 
 Surface and Volume Properties
  Accessible surface: 616.934  Positive charged surface: 297.753  Negative charged surface: 319.181  Volume: 313.125
  Hydrophobic surface: 472.365  Hydrophilic surface: 144.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.