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ASINEX-ZINC01097234

 MMsINC code: MMs00228853
Type: Neutral
Formula: C23H19N5O
SMILES:   O(C)c1ccc(cc1)-c1nnc(NCc2[nH]c3c(n2)cccc3)c2c1cccc2
InChI:   InChI=1/C23H19N5O/c1-29-16-12-10-15(11-13-16)22-17-6-2-3-7-18(17)23(28-27-22)24-14-21-25-19-8-4-5-9-20(19)26-21/h2-13H,14H2,1H3,(H,24,28)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.439 g/mol  logS: -6.57014  SlogP: 5.0602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300297  Sterimol/B1: 3.50957  Sterimol/B2: 3.96876  Sterimol/B3: 4.22527
  Sterimol/B4: 6.10605  Sterimol/L: 22.0828 
 
 Surface and Volume Properties
  Accessible surface: 671.882  Positive charged surface: 401.702  Negative charged surface: 256.846  Volume: 365.875
  Hydrophobic surface: 556.356  Hydrophilic surface: 115.526
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.