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ENAMINE-ZINC06850901

 MMsINC code: MMs01706051
Type: Neutral
Formula: C14H15N3S
SMILES:   S(CCCCC#N)c1nc(nc2c1cccc2)C
InChI:   InChI=1/C14H15N3S/c1-11-16-13-8-4-3-7-12(13)14(17-11)18-10-6-2-5-9-15/h3-4,7-8H,2,5-6,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.361 g/mol  logS: -4.1222  SlogP: 3.7242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164325  Sterimol/B1: 2.03247  Sterimol/B2: 2.37608  Sterimol/B3: 2.51207
  Sterimol/B4: 8.3716  Sterimol/L: 17.0094 
 
 Surface and Volume Properties
  Accessible surface: 517.611  Positive charged surface: 318.857  Negative charged surface: 193.443  Volume: 255.75
  Hydrophobic surface: 371.326  Hydrophilic surface: 146.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.