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ASINEX-ZINC00192471

 MMsINC code: MMs00089087
Type: Neutral
Formula: C7H10N4S
SMILES:   S=C(Nc1nc(cc(n1)C)C)N
InChI:   InChI=1/C7H10N4S/c1-4-3-5(2)10-7(9-4)11-6(8)12/h3H,1-2H3,(H3,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=21.7534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.251 g/mol  logS: -2.70063  SlogP: 0.74894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219385  Sterimol/B1: 1.99925  Sterimol/B2: 2.51206  Sterimol/B3: 2.51304
  Sterimol/B4: 7.14416  Sterimol/L: 11.3531 
 
 Surface and Volume Properties
  Accessible surface: 372.382  Positive charged surface: 238.564  Negative charged surface: 133.819  Volume: 171.375
  Hydrophobic surface: 202.476  Hydrophilic surface: 169.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.