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NCID-ZINC01856381

 MMsINC code: MMs02372093
Type: Neutral
Formula: C9H9N5S
SMILES:   S(C)c1ncnc2n(cnc12)CCC#N
InChI:   InChI=1/C9H9N5S/c1-15-9-7-8(11-5-12-9)14(6-13-7)4-2-3-10/h5-6H,2,4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.272 g/mol  logS: -2.9579  SlogP: 1.72828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417028  Sterimol/B1: 2.62092  Sterimol/B2: 3.0591  Sterimol/B3: 4.15813
  Sterimol/B4: 4.512  Sterimol/L: 14.9816 
 
 Surface and Volume Properties
  Accessible surface: 425.027  Positive charged surface: 284.401  Negative charged surface: 140.627  Volume: 199.25
  Hydrophobic surface: 227.119  Hydrophilic surface: 197.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.