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NCID-ZINC01842807

 MMsINC code: MMs02370916
Type: Neutral
Formula: C8H10N4S
SMILES:   S=C(N\N=C\c1ccc(N)cc1)N
InChI:   InChI=1/C8H10N4S/c9-7-3-1-6(2-4-7)5-11-12-8(10)13/h1-5H,9H2,(H3,10,12,13)/b11-5+

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Potential Energy
Epot(MMFF94)=31.3929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.262 g/mol  logS: -2.29184  SlogP: 0.4359  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.6937e-08  Sterimol/B1: 2.3312  Sterimol/B2: 2.3348  Sterimol/B3: 2.54911
  Sterimol/B4: 5.29005  Sterimol/L: 14.6352 
 
 Surface and Volume Properties
  Accessible surface: 400.166  Positive charged surface: 227.992  Negative charged surface: 172.174  Volume: 182.5
  Hydrophobic surface: 158.39  Hydrophilic surface: 241.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.