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PUBCHEM-ZINC06584424

 MMsINC code: MMs03809308
Type: Neutral
Formula: C10H5N5
SMILES:   n1-2ncc(c1N=Nc1c-2cccc1)C#N
InChI:   InChI=1/C10H5N5/c11-5-7-6-12-15-9-4-2-1-3-8(9)13-14-10(7)15/h1-4,6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.185 g/mol  logS: -2.44828  SlogP: 2.47278  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.46071e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.0989  Sterimol/B3: 3.67403
  Sterimol/B4: 4.1072  Sterimol/L: 12.8883 
 
 Surface and Volume Properties
  Accessible surface: 372.695  Positive charged surface: 174.361  Negative charged surface: 198.334  Volume: 174.875
  Hydrophobic surface: 275.603  Hydrophilic surface: 97.092
 
 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.