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PUBCHEM-ZINC02479975

 MMsINC code: MMs02888991
Type: Neutral
Formula: C10H11N3S
SMILES:   S1C(Cc2ccccc2)C(=NC1=N)N
InChI:   InChI=1/C10H11N3S/c11-9-8(14-10(12)13-9)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H3,11,12,13)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=22.6714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.285 g/mol  logS: -3.57799  SlogP: 1.63644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574321  Sterimol/B1: 2.66544  Sterimol/B2: 3.35686  Sterimol/B3: 4.01901
  Sterimol/B4: 4.42932  Sterimol/L: 12.3777 
 
 Surface and Volume Properties
  Accessible surface: 402.26  Positive charged surface: 230.39  Negative charged surface: 171.87  Volume: 193.875
  Hydrophobic surface: 218.242  Hydrophilic surface: 184.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.