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NCID-ZINC00403072

 MMsINC code: MMs02216635
Type: Neutral
Formula: C5H4N4S
SMILES:   S=C1Nc2nc[nH]c2C=N1
InChI:   InChI=1/C5H4N4S/c10-5-6-1-3-4(9-5)8-2-7-3/h1-2H,(H2,6,7,8,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.63522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.181 g/mol  logS: -2.19601  SlogP: 0.539  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.72553e-07  Sterimol/B1: 2.33104  Sterimol/B2: 2.33496  Sterimol/B3: 2.52543
  Sterimol/B4: 4.8964  Sterimol/L: 10.9135 
 
 Surface and Volume Properties
  Accessible surface: 302.685  Positive charged surface: 181.411  Negative charged surface: 121.275  Volume: 125.375
  Hydrophobic surface: 82.0419  Hydrophilic surface: 220.6431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02216636
NCID-ZINC00403072