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NCID-ZINC01706941

 MMsINC code: MMs02335346
Type: Neutral
Formula: C7H9ClN5+
SMILES:   Clc1nc(N(C)C)c2[nH]c[nH+]c2n1
InChI:   InChI=1/C7H8ClN5/c1-13(2)6-4-5(10-3-9-4)11-7(8)12-6/h3H,1-2H3,(H,9,10,11,12)/p+1

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Potential Energy
Epot(MMFF94)=10.7419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.637 g/mol  logS: -3.02225  SlogP: 0.4914  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0283914  Sterimol/B1: 2.37835  Sterimol/B2: 2.37966  Sterimol/B3: 4.269
  Sterimol/B4: 5.72825  Sterimol/L: 10.5683 
 
 Surface and Volume Properties
  Accessible surface: 375.893  Positive charged surface: 278.688  Negative charged surface: 97.2054  Volume: 172.5
  Hydrophobic surface: 238.109  Hydrophilic surface: 137.784
 
 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


MMs02335347
NCID-ZINC01706941