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CHEMBLOCK-ZINC00130038

 MMsINC code: MMs00501019
Type: Neutral
Formula: C8H3N5
SMILES:   [nH]1nc2cc(C#N)c(cc2n1)C#N
InChI:   InChI=1/C8H3N5/c9-3-5-1-7-8(12-13-11-7)2-6(5)4-10/h1-2H,(H,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.147 g/mol  logS: -1.85852  SlogP: 0.701268  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.4958e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09819  Sterimol/B3: 2.56499
  Sterimol/B4: 5.43064  Sterimol/L: 10.8534 
 
 Surface and Volume Properties
  Accessible surface: 337.975  Positive charged surface: 157.421  Negative charged surface: 180.553  Volume: 147
  Hydrophobic surface: 81.8172  Hydrophilic surface: 256.1578
 
 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.