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NCID-ZINC01634142

 MMsINC code: MMs02278196
Type: Neutral
Formula: C10H9N5OS
SMILES:   S(Cc1occc1)c1nc(N)c2nc[nH]c2n1
InChI:   InChI=1/C10H9N5OS/c11-8-7-9(13-5-12-7)15-10(14-8)17-4-6-2-1-3-16-6/h1-3,5H,4H2,(H3,11,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.282 g/mol  logS: -4.64669  SlogP: 2.0868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033486  Sterimol/B1: 3.00448  Sterimol/B2: 3.50759  Sterimol/B3: 3.64408
  Sterimol/B4: 4.82313  Sterimol/L: 15.4977 
 
 Surface and Volume Properties
  Accessible surface: 451.386  Positive charged surface: 282.063  Negative charged surface: 169.323  Volume: 213.75
  Hydrophobic surface: 245.91  Hydrophilic surface: 205.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.