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PUBCHEM-ZINC05828974

 MMsINC code: MMs03404291
Type: Neutral
Formula: C13H13N3S
SMILES:   s1ccnc1N\N=C\C(=C/c1ccccc1)\C
InChI:   InChI=1/C13H13N3S/c1-11(9-12-5-3-2-4-6-12)10-15-16-13-14-7-8-17-13/h2-10H,1H3,(H,14,16)/b11-9+,15-10+

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Potential Energy
Epot(MMFF94)=73.6917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.334 g/mol  logS: -3.00105  SlogP: 3.6443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154472  Sterimol/B1: 2.19486  Sterimol/B2: 2.97502  Sterimol/B3: 3.0834
  Sterimol/B4: 4.70335  Sterimol/L: 16.8154 
 
 Surface and Volume Properties
  Accessible surface: 483.736  Positive charged surface: 279.496  Negative charged surface: 204.24  Volume: 238.75
  Hydrophobic surface: 406.196  Hydrophilic surface: 77.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.