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ASINEX-ZINC00809908

 MMsINC code: MMs00174746
Type: Tautomer
Formula: C15H12N4S
SMILES:   s1c2cc(ccc2nc1N)Cc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C15H12N4S/c16-15-19-12-6-5-9(7-13(12)20-15)8-14-17-10-3-1-2-4-11(10)18-14/h1-7H,8H2,(H2,16,19)(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.355 g/mol  logS: -4.44706  SlogP: 3.34557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121496  Sterimol/B1: 2.83612  Sterimol/B2: 3.42628  Sterimol/B3: 4.83982
  Sterimol/B4: 5.64273  Sterimol/L: 15.5812 
 
 Surface and Volume Properties
  Accessible surface: 511.574  Positive charged surface: 299.709  Negative charged surface: 211.865  Volume: 256.875
  Hydrophobic surface: 365.543  Hydrophilic surface: 146.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00174745
ASINEX-ZINC00809908