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NCID-ZINC04726877

 MMsINC code: MMs02398678
Type: Neutral
Formula: C15H16N4S
SMILES:   S=C(NNc1cc(ccc1)C)N=Nc1cc(ccc1)C
InChI:   InChI=1/C15H16N4S/c1-11-5-3-7-13(9-11)16-18-15(20)19-17-14-8-4-6-12(2)10-14/h3-10,16H,1-2H3,(H,18,20)/b19-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.387 g/mol  logS: -5.20473  SlogP: 4.28874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0042779  Sterimol/B1: 2.1327  Sterimol/B2: 2.33697  Sterimol/B3: 2.51221
  Sterimol/B4: 8.68813  Sterimol/L: 17.205 
 
 Surface and Volume Properties
  Accessible surface: 559.706  Positive charged surface: 279.714  Negative charged surface: 279.992  Volume: 279.125
  Hydrophobic surface: 451.133  Hydrophilic surface: 108.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.