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CHEMDIV-ZINC02858653

 MMsINC code: MMs00888387
Type: Tautomer
Formula: C15H15N7S
SMILES:   s1cc(nc1)-c1nc2c(n1CCCCc1[nH]nnn1)cccc2
InChI:   InChI=1/C15H15N7S/c1-2-6-13-11(5-1)17-15(12-9-23-10-16-12)22(13)8-4-3-7-14-18-20-21-19-14/h1-2,5-6,9-10H,3-4,7-8H2,(H,18,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.4 g/mol  logS: -3.23799  SlogP: 2.96217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479232  Sterimol/B1: 2.8345  Sterimol/B2: 3.10174  Sterimol/B3: 3.36668
  Sterimol/B4: 9.78621  Sterimol/L: 15.5948 
 
 Surface and Volume Properties
  Accessible surface: 560.688  Positive charged surface: 301.992  Negative charged surface: 224.158  Volume: 293.875
  Hydrophobic surface: 420.949  Hydrophilic surface: 139.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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:


MMs00888386
CHEMDIV-ZINC02858653