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ENAMINE-ZINC03410279

 MMsINC code: MMs01425234
Type: Neutral
Formula: C17H12ClN5O
SMILES:   Clc1ccc(cc1)-c1nn(nn1)CC(=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H12ClN5O/c18-12-7-5-11(6-8-12)17-20-22-23(21-17)10-16(24)14-9-19-15-4-2-1-3-13(14)15/h1-9,19H,10H2

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Potential Energy
Epot(MMFF94)=65.1972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.77 g/mol  logS: -5.03857  SlogP: 3.6241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051441  Sterimol/B1: 2.51135  Sterimol/B2: 3.28472  Sterimol/B3: 4.58071
  Sterimol/B4: 6.64065  Sterimol/L: 18.6789 
 
 Surface and Volume Properties
  Accessible surface: 576.923  Positive charged surface: 255.247  Negative charged surface: 315.833  Volume: 297.875
  Hydrophobic surface: 443.254  Hydrophilic surface: 133.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.