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MAYBRIDGE-ZINC00102678

 MMsINC code: MMs02132013
Type: Neutral
Formula: C9H11N3S
SMILES:   S=C(N\N=C\c1ccccc1C)N
InChI:   InChI=1/C9H11N3S/c1-7-4-2-3-5-8(7)6-11-12-9(10)13/h2-6H,1H3,(H3,10,12,13)/b11-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.274 g/mol  logS: -3.04488  SlogP: 1.16212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00932313  Sterimol/B1: 2.25132  Sterimol/B2: 2.45903  Sterimol/B3: 2.49122
  Sterimol/B4: 5.62078  Sterimol/L: 13.6329 
 
 Surface and Volume Properties
  Accessible surface: 398.595  Positive charged surface: 218.585  Negative charged surface: 180.01  Volume: 187.75
  Hydrophobic surface: 226.389  Hydrophilic surface: 172.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.