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ACROSORGANICS-ZINC01081498

 MMsINC code: MMs00008627
Type: Tautomer
Formula: C5H7ClN3+
SMILES:   Clc1cc(N)c([nH+]c1)N
InChI:   InChI=1/C5H6ClN3/c6-3-1-4(7)5(8)9-2-3/h1-2H,7H2,(H2,8,9)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.585 g/mol  logS: -0.58966  SlogP: 0.3185  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.37691e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09764  Sterimol/B3: 2.66862
  Sterimol/B4: 5.01557  Sterimol/L: 9.57264 
 
 Surface and Volume Properties
  Accessible surface: 302.204  Positive charged surface: 192.823  Negative charged surface: 109.381  Volume: 127.875
  Hydrophobic surface: 137.075  Hydrophilic surface: 165.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs00008626
ACROSORGANICS-ZINC01081498