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IFLAB-ZINC05255817

 MMsINC code: MMs02085592
Type: Neutral
Formula: C12H19N7S
SMILES:   s1ccnc1Nc1nc(nc(n1)NC(C)C)NC(C)C
InChI:   InChI=1/C12H19N7S/c1-7(2)14-9-16-10(15-8(3)4)18-11(17-9)19-12-13-5-6-20-12/h5-8H,1-4H3,(H3,13,14,15,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-51.3481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.399 g/mol  logS: -4.24887  SlogP: 2.7123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623108  Sterimol/B1: 2.50025  Sterimol/B2: 4.20702  Sterimol/B3: 4.8559
  Sterimol/B4: 7.01499  Sterimol/L: 14.2582 
 
 Surface and Volume Properties
  Accessible surface: 543.097  Positive charged surface: 395.698  Negative charged surface: 147.399  Volume: 278
  Hydrophobic surface: 319.509  Hydrophilic surface: 223.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.