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NCID-ZINC01692106

 MMsINC code: MMs02323912
Type: Tautomer
Formula: C12H19N5S
SMILES:   S(C)c1nnc(N(C(C)C)C(C)C)c2nc[nH]c12
InChI:   InChI=1/C12H19N5S/c1-7(2)17(8(3)4)11-9-10(14-6-13-9)12(18-5)16-15-11/h6-8H,1-5H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.385 g/mol  logS: -3.41943  SlogP: 2.698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194734  Sterimol/B1: 2.23287  Sterimol/B2: 2.6322  Sterimol/B3: 6.43131
  Sterimol/B4: 7.26977  Sterimol/L: 12.6675 
 
 Surface and Volume Properties
  Accessible surface: 485.228  Positive charged surface: 320.363  Negative charged surface: 164.865  Volume: 256.625
  Hydrophobic surface: 321.406  Hydrophilic surface: 163.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02323911
NCID-ZINC01692106