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PUBCHEM-ZINC06179916

 MMsINC code: MMs03584486
Type: Neutral
Formula: C25H19N5O2
SMILES:   Oc1n(c2c(cccc2)c1N=NC(=O)c1cc(nc2c1cccc2)-c1cccnc1)CC
InChI:   InChI=1/C25H19N5O2/c1-2-30-22-12-6-4-10-18(22)23(25(30)32)28-29-24(31)19-14-21(16-8-7-13-26-15-16)27-20-11-5-3-9-17(19)20/h3-15,32H,2H2,1H3/b29-28+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.46 g/mol  logS: -5.79504  SlogP: 6.1675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141119  Sterimol/B1: 2.02383  Sterimol/B2: 3.73568  Sterimol/B3: 4.60429
  Sterimol/B4: 9.54331  Sterimol/L: 17.5144 
 
 Surface and Volume Properties
  Accessible surface: 689.491  Positive charged surface: 399.152  Negative charged surface: 275.519  Volume: 399.5
  Hydrophobic surface: 574.379  Hydrophilic surface: 115.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.