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NCID-ZINC04582701

 MMsINC code: MMs02391905
Type: Neutral
Formula: C9H11N3S
SMILES:   S=C(N\N=C\Cc1ccccc1)N
InChI:   InChI=1/C9H11N3S/c10-9(13)12-11-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,10,12,13)/b11-7+

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Potential Energy
Epot(MMFF94)=26.1635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.274 g/mol  logS: -2.63243  SlogP: 1.04807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879624  Sterimol/B1: 3.46983  Sterimol/B2: 3.47423  Sterimol/B3: 4.07315
  Sterimol/B4: 4.25747  Sterimol/L: 13.8818 
 
 Surface and Volume Properties
  Accessible surface: 421.126  Positive charged surface: 237.559  Negative charged surface: 183.568  Volume: 188.625
  Hydrophobic surface: 238.764  Hydrophilic surface: 182.362
 
 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: no related molecules available.