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MAYBRIDGE-ZINC00166671

 MMsINC code: MMs02145270
Type: Tautomer
Formula: C9H8N5+
SMILES:   [nH+]1c(NC=C(C#N)C#N)cccc1N
InChI:   InChI=1/C9H7N5/c10-4-7(5-11)6-13-9-3-1-2-8(12)14-9/h1-3,6H,(H3,12,13,14)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.198 g/mol  logS: -1.27911  SlogP: 0.425868  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.59356e-08  Sterimol/B1: 2.09744  Sterimol/B2: 2.0975  Sterimol/B3: 2.54223
  Sterimol/B4: 6.56751  Sterimol/L: 13.2689 
 
 Surface and Volume Properties
  Accessible surface: 399.179  Positive charged surface: 222.262  Negative charged surface: 176.917  Volume: 181.75
  Hydrophobic surface: 135.325  Hydrophilic surface: 263.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs02145269
MAYBRIDGE-ZINC00166671