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NCID-ZINC01576836

 MMsINC code: MMs02235304
Type: Neutral
Formula: C11H7ClN4S
SMILES:   Clc1ccc(-n2ncc3c2N=CNC3=S)cc1
InChI:   InChI=1/C11H7ClN4S/c12-7-1-3-8(4-2-7)16-10-9(5-15-16)11(17)14-6-13-10/h1-6H,(H,13,14,17)

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Potential Energy
Epot(MMFF94)=59.4572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.724 g/mol  logS: -4.54047  SlogP: 2.4642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259267  Sterimol/B1: 2.16057  Sterimol/B2: 3.04306  Sterimol/B3: 3.24038
  Sterimol/B4: 5.59344  Sterimol/L: 14.9764 
 
 Surface and Volume Properties
  Accessible surface: 445.995  Positive charged surface: 202.87  Negative charged surface: 243.125  Volume: 222.375
  Hydrophobic surface: 292.161  Hydrophilic surface: 153.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.