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NCID-ZINC04429602

 MMsINC code: MMs02387574
Type: Neutral
Formula: C9H13N5S
SMILES:   S(C)c1nc(N(C)C)c2nc([nH]c2n1)C
InChI:   InChI=1/C9H13N5S/c1-5-10-6-7(11-5)12-9(15-4)13-8(6)14(2)3/h1-4H3,(H,10,11,12,13)

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Potential Energy
Epot(MMFF94)=68.7242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.304 g/mol  logS: -3.32604  SlogP: 1.44922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584584  Sterimol/B1: 2.37116  Sterimol/B2: 2.67605  Sterimol/B3: 3.23587
  Sterimol/B4: 8.67484  Sterimol/L: 12.2833 
 
 Surface and Volume Properties
  Accessible surface: 442.113  Positive charged surface: 331.947  Negative charged surface: 110.166  Volume: 208.625
  Hydrophobic surface: 334.076  Hydrophilic surface: 108.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.