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NCID-ZINC04429736

 MMsINC code: MMs02387707
Type: Neutral
Formula: C7H9ClN5+
SMILES:   Clc1[nH+]c2ncnc(N(C)C)c2[nH]1
InChI:   InChI=1/C7H8ClN5/c1-13(2)6-4-5(9-3-10-6)12-7(8)11-4/h3H,1-2H3,(H,9,10,11,12)/p+1

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Potential Energy
Epot(MMFF94)=0.922803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.637 g/mol  logS: -3.02225  SlogP: 0.4914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276819  Sterimol/B1: 2.37737  Sterimol/B2: 2.38063  Sterimol/B3: 4.73315
  Sterimol/B4: 4.96211  Sterimol/L: 11.1612 
 
 Surface and Volume Properties
  Accessible surface: 373.531  Positive charged surface: 270.612  Negative charged surface: 102.92  Volume: 174.5
  Hydrophobic surface: 238.2  Hydrophilic surface: 135.331
 
 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


MMs02387708
NCID-ZINC04429736