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CHEMSTAR-ZINC06129952

 MMsINC code: MMs01120174
Type: Neutral
Formula: C21H16N5+
SMILES:   [nH+]1c2c(\C(=C\c3c4c([nH]c3)cccc4)\C(C)=C2C#N)c(C)c(C#N)c1N
InChI:   InChI=1/C21H15N5/c1-11-15(7-13-10-25-18-6-4-3-5-14(13)18)19-12(2)17(9-23)21(24)26-20(19)16(11)8-22/h3-7,10,25H,1-2H3,(H2,24,26)/p+1/b15-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.394 g/mol  logS: -5.00461  SlogP: 3.59559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883134  Sterimol/B1: 2.8316  Sterimol/B2: 4.82768  Sterimol/B3: 4.83445
  Sterimol/B4: 7.86912  Sterimol/L: 15.1048 
 
 Surface and Volume Properties
  Accessible surface: 581.84  Positive charged surface: 334.996  Negative charged surface: 244.149  Volume: 330.875
  Hydrophobic surface: 323.539  Hydrophilic surface: 258.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01120175
CHEMSTAR-ZINC06129952