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ASINEX-ZINC04150170

 MMsINC code: MMs00311012
Type: Tautomer
Formula: C17H15N5S
SMILES:   s1cc(nc1Nc1ccc(cc1)C)-c1n2C=CC=Nc2nc1C
InChI:   InChI=1/C17H15N5S/c1-11-4-6-13(7-5-11)20-17-21-14(10-23-17)15-12(2)19-16-18-8-3-9-22(15)16/h3-10H,1-2H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.408 g/mol  logS: -5.30608  SlogP: 4.55364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01152  Sterimol/B1: 2.71085  Sterimol/B2: 2.84104  Sterimol/B3: 3.71125
  Sterimol/B4: 6.50363  Sterimol/L: 17.8722 
 
 Surface and Volume Properties
  Accessible surface: 562.456  Positive charged surface: 325.079  Negative charged surface: 237.377  Volume: 300.375
  Hydrophobic surface: 444.559  Hydrophilic surface: 117.897
 
 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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Parent related molecule:


MMs00311011
ASINEX-ZINC04150170