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PUBCHEM-ZINC04473112

 MMsINC code: MMs03124154
Type: Neutral
Formula: C23H17N5O2
SMILES:   o1cccc1C(=O)C1=NN(C(=N)C(=C1)c1[nH]c2c(n1)cccc2)c1cc(ccc1)C
InChI:   InChI=1/C23H17N5O2/c1-14-6-4-7-15(12-14)28-22(24)16(23-25-17-8-2-3-9-18(17)26-23)13-19(27-28)21(29)20-10-5-11-30-20/h2-13,24H,1H3,(H,25,26)/b24-22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.422 g/mol  logS: -7.22819  SlogP: 4.58409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332682  Sterimol/B1: 2.20732  Sterimol/B2: 2.44546  Sterimol/B3: 4.87484
  Sterimol/B4: 11.7958  Sterimol/L: 17.0905 
 
 Surface and Volume Properties
  Accessible surface: 667.476  Positive charged surface: 371.628  Negative charged surface: 295.848  Volume: 369.5
  Hydrophobic surface: 553.088  Hydrophilic surface: 114.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.