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ASINEX-ZINC04993933

 MMsINC code: MMs00426459
Type: Neutral
Formula: C8H12ClN3O2
SMILES:   Clc1nc(cc(n1)NCC(O)CO)C
InChI:   InChI=1/C8H12ClN3O2/c1-5-2-7(12-8(9)11-5)10-3-6(14)4-13/h2,6,13-14H,3-4H2,1H3,(H,10,11,12)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=24.1396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.656 g/mol  logS: -1.6398  SlogP: 0.20352  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0431577  Sterimol/B1: 2.15461  Sterimol/B2: 2.6783  Sterimol/B3: 3.01403
  Sterimol/B4: 7.08368  Sterimol/L: 13.2084 
 
 Surface and Volume Properties
  Accessible surface: 428.994  Positive charged surface: 256.794  Negative charged surface: 172.2  Volume: 192
  Hydrophobic surface: 266.928  Hydrophilic surface: 162.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.