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MAYBRIDGE-ZINC00093631

 MMsINC code: MMs02130684
Type: Neutral
Formula: C8H5N5
SMILES:   n1cccnc1NC=C(C#N)C#N
InChI:   InChI=1/C8H5N5/c9-4-7(5-10)6-13-8-11-2-1-3-12-8/h1-3,6H,(H,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.163 g/mol  logS: -1.72284  SlogP: 0.819568  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.08942e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09851  Sterimol/B3: 3.64637
  Sterimol/B4: 4.58386  Sterimol/L: 12.4552 
 
 Surface and Volume Properties
  Accessible surface: 372.256  Positive charged surface: 217.193  Negative charged surface: 155.062  Volume: 160.875
  Hydrophobic surface: 173.162  Hydrophilic surface: 199.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.