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NCID-ZINC01558751

 MMsINC code: MMs02221671
Type: Neutral
Formula: C9H11N3S
SMILES:   S=C(N)c1cc(ccc1)\C=N\NC
InChI:   InChI=1/C9H11N3S/c1-11-12-6-7-3-2-4-8(5-7)9(10)13/h2-6,11H,1H3,(H2,10,13)/b12-6+

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Potential Energy
Epot(MMFF94)=56.1872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.274 g/mol  logS: -2.48856  SlogP: 0.8741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148029  Sterimol/B1: 2.35082  Sterimol/B2: 3.37339  Sterimol/B3: 4.4364
  Sterimol/B4: 4.88732  Sterimol/L: 14.1089 
 
 Surface and Volume Properties
  Accessible surface: 424.813  Positive charged surface: 272.598  Negative charged surface: 152.215  Volume: 189.75
  Hydrophobic surface: 243.789  Hydrophilic surface: 181.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02221672
NCID-ZINC01558751