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NCID-ZINC01562347

 MMsINC code: MMs02224328
Type: Neutral
Formula: C11H7ClN4S
SMILES:   Clc1ccc(-n2c3NC=NC(=S)c3nc2)cc1
InChI:   InChI=1/C11H7ClN4S/c12-7-1-3-8(4-2-7)16-6-15-9-10(16)13-5-14-11(9)17/h1-6H,(H,13,14,17)

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Potential Energy
Epot(MMFF94)=80.9451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.724 g/mol  logS: -4.86157  SlogP: 2.655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583481  Sterimol/B1: 2.18277  Sterimol/B2: 3.23449  Sterimol/B3: 3.46299
  Sterimol/B4: 5.39587  Sterimol/L: 14.9507 
 
 Surface and Volume Properties
  Accessible surface: 443.042  Positive charged surface: 201.128  Negative charged surface: 241.914  Volume: 219.625
  Hydrophobic surface: 284.807  Hydrophilic surface: 158.235
 
 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.