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ASINEX-ZINC00267765

MMsINC code: MMs00103627

Type: Neutral
Formula: C20H15N3O2
SMILES:   o1c2c(nc1-c1cc(NC(=O)c3cccnc3)ccc1)cc(cc2)C
InChI:   InChI=1/C20H15N3O2/c1-13-7-8-18-17(10-13)23-20(25-18)14-4-2-6-16(11-14)22-19(24)15-5-3-9-21-12-15/h2-12H,1H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.0723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.359 g/mol  logS: -5.88632  SlogP: 4.45052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102493  Sterimol/B1: 2.6927  Sterimol/B2: 2.74213  Sterimol/B3: 4.08913
  Sterimol/B4: 7.405  Sterimol/L: 18.7684 
 
 Surface and Volume Properties
  Accessible surface: 600.132  Positive charged surface: 368.779  Negative charged surface: 231.353  Volume: 313.5
  Hydrophobic surface: 508.101  Hydrophilic surface: 92.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1

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Ions/Tautomers related molecules: no related molecules available.