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ASINEX-ZINC04577530

 MMsINC code: MMs00353271
Type: Neutral
Formula: C23H18N6O
SMILES:   O(Cc1ccccc1)c1ccc(cc1)\C=N\Nc1nc2[nH]c3c(c2nn1)cccc3
InChI:   InChI=1/C23H18N6O/c1-2-6-17(7-3-1)15-30-18-12-10-16(11-13-18)14-24-28-23-26-22-21(27-29-23)19-8-4-5-9-20(19)25-22/h1-14H,15H2,(H2,25,26,28,29)/b24-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.438 g/mol  logS: -7.19249  SlogP: 4.7975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131606  Sterimol/B1: 3.61749  Sterimol/B2: 3.6176  Sterimol/B3: 3.74939
  Sterimol/B4: 7.16318  Sterimol/L: 24.0016 
 
 Surface and Volume Properties
  Accessible surface: 713.929  Positive charged surface: 401.46  Negative charged surface: 305.93  Volume: 375.75
  Hydrophobic surface: 557.996  Hydrophilic surface: 155.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.