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CHEMBLOCK-ZINC06646110

 MMsINC code: MMs00581380
Type: Neutral
Formula: C9H8N4S
SMILES:   S=C1NN=CN1\N=C/c1ccccc1
InChI:   InChI=1/C9H8N4S/c14-9-12-10-7-13(9)11-6-8-4-2-1-3-5-8/h1-7H,(H,12,14)/b11-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.257 g/mol  logS: -3.19799  SlogP: 1.1539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127533  Sterimol/B1: 2.53512  Sterimol/B2: 3.8234  Sterimol/B3: 4.3156
  Sterimol/B4: 5.98879  Sterimol/L: 11.1845 
 
 Surface and Volume Properties
  Accessible surface: 378.342  Positive charged surface: 194.536  Negative charged surface: 183.806  Volume: 184.75
  Hydrophobic surface: 193.819  Hydrophilic surface: 184.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.