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NCID-ZINC04430609

 MMsINC code: MMs02388293
Type: Neutral
Formula: C8H7ClN6S
SMILES:   Clc1nc(SC=2NCCN=2)c2nc[nH]c2n1
InChI:   InChI=1/C8H7ClN6S/c9-7-14-5-4(12-3-13-5)6(15-7)16-8-10-1-2-11-8/h3H,1-2H2,(H,10,11)(H,12,13,14,15)

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Potential Energy
Epot(MMFF94)=42.3976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.705 g/mol  logS: -4.61277  SlogP: 1.0576  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0130968  Sterimol/B1: 2.37967  Sterimol/B2: 2.38627  Sterimol/B3: 2.61928
  Sterimol/B4: 6.85734  Sterimol/L: 12.7923 
 
 Surface and Volume Properties
  Accessible surface: 419.906  Positive charged surface: 277.929  Negative charged surface: 141.977  Volume: 205.125
  Hydrophobic surface: 238.07  Hydrophilic surface: 181.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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: no related molecules available.