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NCID-ZINC01572853

 MMsINC code: MMs02232465
Type: Neutral
Formula: C10H14N4S2
SMILES:   s1ccnc1NC(Nc1sccn1)CCC
InChI:   InChI=1/C10H14N4S2/c1-2-3-8(13-9-11-4-6-15-9)14-10-12-5-7-16-10/h4-8H,2-3H2,1H3,(H,11,13)(H,12,14)

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Potential Energy
Epot(MMFF94)=1.65948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.382 g/mol  logS: -2.63981  SlogP: 3.2498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127412  Sterimol/B1: 2.73337  Sterimol/B2: 3.10584  Sterimol/B3: 3.674
  Sterimol/B4: 7.73174  Sterimol/L: 12.6956 
 
 Surface and Volume Properties
  Accessible surface: 464.864  Positive charged surface: 311.349  Negative charged surface: 153.514  Volume: 231.5
  Hydrophobic surface: 355.971  Hydrophilic surface: 108.893
 
 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.