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PUBCHEM-ZINC03087900

 MMsINC code: MMs02991924
Type: Neutral
Formula: C9H9N7S2
SMILES:   s1cc(nc1N)CSc1nc(N)c2nc[nH]c2n1
InChI:   InChI=1/C9H9N7S2/c10-6-5-7(13-3-12-5)16-9(15-6)18-2-4-1-17-8(11)14-4/h1,3H,2H2,(H2,11,14)(H3,10,12,13,15,16)

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Potential Energy
Epot(MMFF94)=15.4436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.352 g/mol  logS: -4.24029  SlogP: 1.5325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517789  Sterimol/B1: 2.43758  Sterimol/B2: 4.20739  Sterimol/B3: 4.2646
  Sterimol/B4: 5.12629  Sterimol/L: 16.2412 
 
 Surface and Volume Properties
  Accessible surface: 481.582  Positive charged surface: 312.799  Negative charged surface: 168.783  Volume: 227
  Hydrophobic surface: 191.796  Hydrophilic surface: 289.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.