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OTAVA-ZINC05580826

 MMsINC code: MMs02603319
Type: Neutral
Formula: C13H17N5OS
SMILES:   S(CC(=O)N(CC)c1cc(ccc1)C)c1nncn1N
InChI:   InChI=1/C13H17N5OS/c1-3-17(11-6-4-5-10(2)7-11)12(19)8-20-13-16-15-9-18(13)14/h4-7,9H,3,8,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.379 g/mol  logS: -4.27802  SlogP: 1.44552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861972  Sterimol/B1: 2.33892  Sterimol/B2: 2.53516  Sterimol/B3: 5.50894
  Sterimol/B4: 6.81348  Sterimol/L: 16.2014 
 
 Surface and Volume Properties
  Accessible surface: 538.322  Positive charged surface: 329.963  Negative charged surface: 208.358  Volume: 275.75
  Hydrophobic surface: 340.246  Hydrophilic surface: 198.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.