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PUBCHEM-ZINC05947888

 MMsINC code: MMs03456563
Type: Neutral
Formula: C27H21N5
SMILES:   n1nn(c2c1cccc2)C1C(N(N=C1c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H21N5/c1-4-12-20(13-5-1)25-27(32-24-19-11-10-18-23(24)28-30-32)26(21-14-6-2-7-15-21)31(29-25)22-16-8-3-9-17-22/h1-19,26-27H/t26-,27-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.5 g/mol  logS: -6.75816  SlogP: 5.8292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128221  Sterimol/B1: 2.62837  Sterimol/B2: 3.10561  Sterimol/B3: 5.28348
  Sterimol/B4: 10.9293  Sterimol/L: 15.5541 
 
 Surface and Volume Properties
  Accessible surface: 660.452  Positive charged surface: 363.776  Negative charged surface: 296.676  Volume: 406
  Hydrophobic surface: 625.386  Hydrophilic surface: 35.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.