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NCID-ZINC01682714

 MMsINC code: MMs02316377
Type: Neutral
Formula: C10H9ClN7S+
SMILES:   Clc1nc(Sc2nc(nc3[nH+]c[nH]c23)N)c(cn1)C
InChI:   InChI=1/C10H8ClN7S/c1-4-2-13-9(11)17-7(4)19-8-5-6(15-3-14-5)16-10(12)18-8/h2-3H,1H3,(H3,12,14,15,16,18)/p+1

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Potential Energy
Epot(MMFF94)=-27.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.75 g/mol  logS: -5.63731  SlogP: 1.25722  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0468686  Sterimol/B1: 2.55341  Sterimol/B2: 2.6882  Sterimol/B3: 3.83854
  Sterimol/B4: 7.91656  Sterimol/L: 12.1112 
 
 Surface and Volume Properties
  Accessible surface: 465.538  Positive charged surface: 282.311  Negative charged surface: 183.227  Volume: 239.25
  Hydrophobic surface: 199.218  Hydrophilic surface: 266.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02316378
NCID-ZINC01682714