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AURORAFEINCHEMIE-ZINC02551143

 MMsINC code: MMs00454072
Type: Neutral
Formula: C18H12N5+
SMILES:   [n+]1(ccccc1)-c1nc(N)c(C#N)c(-c2ccccc2)c1C#N
InChI:   InChI=1/C18H12N5/c19-11-14-16(13-7-3-1-4-8-13)15(12-20)18(22-17(14)21)23-9-5-2-6-10-23/h1-10H,(H2,21,22)/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.329 g/mol  logS: -4.03372  SlogP: 2.35087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815771  Sterimol/B1: 3.01422  Sterimol/B2: 3.41211  Sterimol/B3: 3.52486
  Sterimol/B4: 7.57437  Sterimol/L: 14.5679 
 
 Surface and Volume Properties
  Accessible surface: 528.166  Positive charged surface: 307.403  Negative charged surface: 219.543  Volume: 285.25
  Hydrophobic surface: 321.354  Hydrophilic surface: 206.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs00454073
AURORAFEINCHEMIE-ZINC02551143