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CHEMDIV-ZINC00109799

 MMsINC code: MMs00833297
Type: Neutral
Formula: C13H19N3S
SMILES:   s1c2ncnc(N(CCC)CCC)c2cc1C
InChI:   InChI=1/C13H19N3S/c1-4-6-16(7-5-2)12-11-8-10(3)17-13(11)15-9-14-12/h8-9H,4-7H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.382 g/mol  logS: -4.16269  SlogP: 3.62612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104061  Sterimol/B1: 2.72895  Sterimol/B2: 3.89259  Sterimol/B3: 4.64485
  Sterimol/B4: 6.92948  Sterimol/L: 13.2484 
 
 Surface and Volume Properties
  Accessible surface: 488.667  Positive charged surface: 323.96  Negative charged surface: 159.29  Volume: 252
  Hydrophobic surface: 380.057  Hydrophilic surface: 108.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.