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ENAMINE-ZINC03500703

 MMsINC code: MMs01476694
Type: Neutral
Formula: C11H9N5S
SMILES:   S(C(C#N)C)c1n2-c3c(Nc2nn1)cccc3
InChI:   InChI=1/C11H9N5S/c1-7(6-12)17-11-15-14-10-13-8-4-2-3-5-9(8)16(10)11/h2-5,7H,1H3,(H,13,14)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.294 g/mol  logS: -4.60553  SlogP: 2.32848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297199  Sterimol/B1: 2.37028  Sterimol/B2: 3.61221  Sterimol/B3: 4.06101
  Sterimol/B4: 4.83493  Sterimol/L: 13.8148 
 
 Surface and Volume Properties
  Accessible surface: 435.958  Positive charged surface: 223.105  Negative charged surface: 212.853  Volume: 218
  Hydrophobic surface: 221.911  Hydrophilic surface: 214.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.