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ASINEX-ZINC00027887

 MMsINC code: MMs00059460
Type: Neutral
Formula: C8H9IN4S
SMILES:   ICC1SC(=NC1)Nc1ncccn1
InChI:   InChI=1/C8H9IN4S/c9-4-6-5-12-8(14-6)13-7-10-2-1-3-11-7/h1-3,6H,4-5H2,(H,10,11,12,13)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.31825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.158 g/mol  logS: -4.19129  SlogP: 1.7949  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0362491  Sterimol/B1: 2.92118  Sterimol/B2: 3.10497  Sterimol/B3: 3.21953
  Sterimol/B4: 4.47768  Sterimol/L: 14.4675 
 
 Surface and Volume Properties
  Accessible surface: 434.257  Positive charged surface: 268.018  Negative charged surface: 166.24  Volume: 208.75
  Hydrophobic surface: 336.128  Hydrophilic surface: 98.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.