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ENAMINE-ZINC05169314

 MMsINC code: MMs01594566
Type: Neutral
Formula: C16H13N5S
SMILES:   s1c2c(nc1Cn1nc(nn1)-c1ccccc1C)cccc2
InChI:   InChI=1/C16H13N5S/c1-11-6-2-3-7-12(11)16-18-20-21(19-16)10-15-17-13-8-4-5-9-14(13)22-15/h2-9H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.381 g/mol  logS: -4.67388  SlogP: 3.57292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962708  Sterimol/B1: 2.42906  Sterimol/B2: 2.86313  Sterimol/B3: 5.7543
  Sterimol/B4: 6.1575  Sterimol/L: 15.6782 
 
 Surface and Volume Properties
  Accessible surface: 549.462  Positive charged surface: 290.601  Negative charged surface: 258.861  Volume: 280.625
  Hydrophobic surface: 471.865  Hydrophilic surface: 77.597
 
 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.