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ENAMINE-ZINC03425790

 MMsINC code: MMs01434368
Type: Neutral
Formula: C13H15N9S
SMILES:   S(Cc1nc(nc(n1)N)Nc1ccccc1C)c1nc([nH]n1)N
InChI:   InChI=1/C13H15N9S/c1-7-4-2-3-5-8(7)16-12-18-9(17-10(14)19-12)6-23-13-20-11(15)21-22-13/h2-5H,6H2,1H3,(H3,15,20,21,22)(H3,14,16,17,18,19)

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Potential Energy
Epot(MMFF94)=-3.57969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.392 g/mol  logS: -5.29933  SlogP: 1.76482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259777  Sterimol/B1: 2.21518  Sterimol/B2: 2.68336  Sterimol/B3: 3.30485
  Sterimol/B4: 8.47847  Sterimol/L: 19.0506 
 
 Surface and Volume Properties
  Accessible surface: 584.104  Positive charged surface: 380.58  Negative charged surface: 203.524  Volume: 288.625
  Hydrophobic surface: 241.77  Hydrophilic surface: 342.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.