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PUBCHEM-ZINC05947727

 MMsINC code: MMs03456524
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-/m1/s1

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Potential Energy
Epot(MMFF94)=147.507 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: 0.128335  Sterimol/B1: 2.62836  Sterimol/B2: 3.10575  Sterimol/B3: 5.28814
  Sterimol/B4: 10.9312  Sterimol/L: 15.5569 
 
 Surface and Volume Properties
  Accessible surface: 661.933  Positive charged surface: 362.498  Negative charged surface: 299.435  Volume: 406.625
  Hydrophobic surface: 627.624  Hydrophilic surface: 34.309
 
 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.