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NCID-ZINC01595896

 MMsINC code: MMs02250088
Type: Neutral
Formula: C6H7ClN5+
SMILES:   Clc1[nH+]c2ncnc(NC)c2[nH]1
InChI:   InChI=1/C6H6ClN5/c1-8-4-3-5(10-2-9-4)12-6(7)11-3/h2H,1H3,(H2,8,9,10,11,12)/p+1

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Potential Energy
Epot(MMFF94)=-9.16542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.61 g/mol  logS: -2.8913  SlogP: 0.4671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152457  Sterimol/B1: 2.37814  Sterimol/B2: 2.37881  Sterimol/B3: 3.60175
  Sterimol/B4: 5.42253  Sterimol/L: 11.2553 
 
 Surface and Volume Properties
  Accessible surface: 354.899  Positive charged surface: 246.579  Negative charged surface: 108.32  Volume: 154.75
  Hydrophobic surface: 182.394  Hydrophilic surface: 172.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs02250089
NCID-ZINC01595896