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MAYBRIDGE-ZINC00096288

 MMsINC code: MMs02131020
Type: Neutral
Formula: C9H9N5S
SMILES:   S(C)C1=Nc2n(nc(c2)C)C(N)=C1C#N
InChI:   InChI=1/C9H9N5S/c1-5-3-7-12-9(15-2)6(4-10)8(11)14(7)13-5/h3H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.272 g/mol  logS: -2.69755  SlogP: 1.249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178551  Sterimol/B1: 2.37614  Sterimol/B2: 2.51206  Sterimol/B3: 3.44081
  Sterimol/B4: 5.94178  Sterimol/L: 11.9685 
 
 Surface and Volume Properties
  Accessible surface: 417.983  Positive charged surface: 230.534  Negative charged surface: 187.449  Volume: 197.75
  Hydrophobic surface: 243.204  Hydrophilic surface: 174.779
 
 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.