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NCID-ZINC01755470

 MMsINC code: MMs02364366
Type: Neutral
Formula: C13H18N4S
SMILES:   S(C)c1nc(NC2CCCCC2)c2cc[nH]c2n1
InChI:   InChI=1/C13H18N4S/c1-18-13-16-11-10(7-8-14-11)12(17-13)15-9-5-3-2-4-6-9/h7-9H,2-6H2,1H3,(H2,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.381 g/mol  logS: -5.0167  SlogP: 3.4244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674133  Sterimol/B1: 2.53177  Sterimol/B2: 3.07637  Sterimol/B3: 3.67027
  Sterimol/B4: 8.61009  Sterimol/L: 13.1374 
 
 Surface and Volume Properties
  Accessible surface: 506.324  Positive charged surface: 341.604  Negative charged surface: 159.594  Volume: 254.125
  Hydrophobic surface: 374.792  Hydrophilic surface: 131.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.