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PUBCHEM-ZINC06536945

 MMsINC code: MMs03787682
Type: Neutral
Formula: C11H8N4S
SMILES:   s1ccnc1\N=C/1\N=C(N)c2c\1cccc2
InChI:   InChI=1/C11H8N4S/c12-9-7-3-1-2-4-8(7)10(14-9)15-11-13-5-6-16-11/h1-6H,(H2,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.279 g/mol  logS: -3.63148  SlogP: 1.9403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039702  Sterimol/B1: 2.48123  Sterimol/B2: 2.92867  Sterimol/B3: 3.73001
  Sterimol/B4: 6.5145  Sterimol/L: 12.1554 
 
 Surface and Volume Properties
  Accessible surface: 407.706  Positive charged surface: 217.634  Negative charged surface: 190.072  Volume: 204.125
  Hydrophobic surface: 266.399  Hydrophilic surface: 141.307
 
 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.