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PUBCHEM-ZINC00937432

 MMsINC code: MMs02743826
Type: Neutral
Formula: C24H16N8O2
SMILES:   O1c2cc(ccc2OC1)Cn1c2nc(C#N)c(nc2c(-c2nc3c(n2C)cccc3)c1N)C#N
InChI:   InChI=1/C24H16N8O2/c1-31-17-5-3-2-4-14(17)29-23(31)20-21-24(30-16(10-26)15(9-25)28-21)32(22(20)27)11-13-6-7-18-19(8-13)34-12-33-18/h2-8H,11-12,27H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.446 g/mol  logS: -6.49314  SlogP: 3.71317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888206  Sterimol/B1: 3.48382  Sterimol/B2: 5.05829  Sterimol/B3: 5.9695
  Sterimol/B4: 6.97435  Sterimol/L: 18.3692 
 
 Surface and Volume Properties
  Accessible surface: 699.989  Positive charged surface: 414.776  Negative charged surface: 285.213  Volume: 403.375
  Hydrophobic surface: 410.51  Hydrophilic surface: 289.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.