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IBS-ZINC02266593

 MMsINC code: MMs01819071
Type: Neutral
Formula: C4H3N5S
SMILES:   s1ccnc1-n1nnnc1
InChI:   InChI=1/C4H3N5S/c1-2-10-4(5-1)9-3-6-7-8-9/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.169 g/mol  logS: -0.5247  SlogP: 0.1188  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.91569e-07  Sterimol/B1: 2.18241  Sterimol/B2: 2.18759  Sterimol/B3: 2.64901
  Sterimol/B4: 4.48401  Sterimol/L: 10.2084 
 
 Surface and Volume Properties
  Accessible surface: 299.752  Positive charged surface: 133.156  Negative charged surface: 132.405  Volume: 121.75
  Hydrophobic surface: 227.001  Hydrophilic surface: 72.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.