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CHEMBLOCK-ZINC00243665

 MMsINC code: MMs00503400
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)=74.5629 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: 9.07207e-07  Sterimol/B1: 2.32098  Sterimol/B2: 2.34502  Sterimol/B3: 4.16707
  Sterimol/B4: 4.5871  Sterimol/L: 13.2949 
 
 Surface and Volume Properties
  Accessible surface: 405.438  Positive charged surface: 202.43  Negative charged surface: 203.007  Volume: 185.75
  Hydrophobic surface: 212.867  Hydrophilic surface: 192.571
 
 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.