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KEYORGANICS-ZINC01400306

 MMsINC code: MMs02106029
Type: Neutral
Formula: C8H3N5
SMILES:   n12ncc(c1N=CC(=C2)C#N)C#N
InChI:   InChI=1/C8H3N5/c9-1-6-3-11-8-7(2-10)4-12-13(8)5-6/h3-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.147 g/mol  logS: -1.34233  SlogP: 0.835168  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.00807e-07  Sterimol/B1: 2.09626  Sterimol/B2: 2.09841  Sterimol/B3: 2.61335
  Sterimol/B4: 5.14245  Sterimol/L: 12.3202 
 
 Surface and Volume Properties
  Accessible surface: 349.9  Positive charged surface: 186.015  Negative charged surface: 163.884  Volume: 151.625
  Hydrophobic surface: 131.24  Hydrophilic surface: 218.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.