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PUBCHEM-ZINC00385655

 MMsINC code: MMs02669874
Type: Neutral
Formula: C20H15N5
SMILES:   [nH]1c2ncnc(NCc3c4c5c(ccc4ccc3)cccc5)c2nc1
InChI:   InChI=1/C20H15N5/c1-2-7-16-13(4-1)8-9-14-5-3-6-15(17(14)16)10-21-19-18-20(23-11-22-18)25-12-24-19/h1-9,11-12H,10H2,(H2,21,22,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.375 g/mol  logS: -7.10332  SlogP: 4.5378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118093  Sterimol/B1: 2.54551  Sterimol/B2: 4.49529  Sterimol/B3: 4.92666
  Sterimol/B4: 9.45071  Sterimol/L: 14.6774 
 
 Surface and Volume Properties
  Accessible surface: 550.553  Positive charged surface: 352.451  Negative charged surface: 178.566  Volume: 309.25
  Hydrophobic surface: 430.431  Hydrophilic surface: 120.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.