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ASINEX-ZINC00245069

 MMsINC code: MMs00098303
Type: Neutral
Formula: C11H7N5
SMILES:   n1n(c(N)c(C#N)c1C#N)-c1ccccc1
InChI:   InChI=1/C11H7N5/c12-6-9-10(7-13)15-16(11(9)14)8-4-2-1-3-5-8/h1-5H,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.212 g/mol  logS: -2.42571  SlogP: 1.19787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300195  Sterimol/B1: 2.54609  Sterimol/B2: 2.56349  Sterimol/B3: 4.15267
  Sterimol/B4: 4.58974  Sterimol/L: 12.9616 
 
 Surface and Volume Properties
  Accessible surface: 417.093  Positive charged surface: 194.395  Negative charged surface: 222.698  Volume: 196
  Hydrophobic surface: 198.294  Hydrophilic surface: 218.799
 
 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.