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PUBCHEM-ZINC05162819

 MMsINC code: MMs03218357
Type: Neutral
Formula: C25H15N5
SMILES:   n1cnc2ncn(c2c1N)-c1c2c3c4c(cc2)cccc4ccc3c2c1cccc2
InChI:   InChI=1/C25H15N5/c26-24-23-25(28-12-27-24)29-13-30(23)22-18-7-2-1-6-16(18)17-10-8-14-4-3-5-15-9-11-19(22)21(17)20(14)15/h1-13H,(H2,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.43 g/mol  logS: -10.185  SlogP: 5.4483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11686  Sterimol/B1: 2.55556  Sterimol/B2: 4.50464  Sterimol/B3: 4.50993
  Sterimol/B4: 9.51222  Sterimol/L: 14.853 
 
 Surface and Volume Properties
  Accessible surface: 586.233  Positive charged surface: 317  Negative charged surface: 235.248  Volume: 357.625
  Hydrophobic surface: 441.068  Hydrophilic surface: 145.165
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.