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CHEMBRIDGE-ZINC01122723

 MMsINC code: MMs00664994
Type: Neutral
Formula: C22H15N3O5
SMILES:   O=C1N(Cc2cccnc2)C(=O)c2c1cc(cc2)C(=O)Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C22H15N3O5/c26-19(24-16-5-1-4-15(9-16)22(29)30)14-6-7-17-18(10-14)21(28)25(20(17)27)12-13-3-2-8-23-11-13/h1-11H,12H2,(H,24,26)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.378 g/mol  logS: -4.38388  SlogP: 3.0947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462801  Sterimol/B1: 2.89167  Sterimol/B2: 3.58486  Sterimol/B3: 4.72082
  Sterimol/B4: 6.09224  Sterimol/L: 19.3143 
 
 Surface and Volume Properties
  Accessible surface: 641.352  Positive charged surface: 372.28  Negative charged surface: 269.072  Volume: 354.875
  Hydrophobic surface: 414.701  Hydrophilic surface: 226.651
 
 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: 1
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Ions/Tautomers related molecules


MMs00664995
CHEMBRIDGE-ZINC01122723