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ASINEX-ZINC04714113

 MMsINC code: MMs00363707
Type: Ionized
Formula: C22H15N4O3-
SMILES:   O=C/1N(N=C(\C\1=N\Nc1ccc(cc1)C(=O)[O-])c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H16N4O3/c27-21-20(24-23-17-13-11-16(12-14-17)22(28)29)19(15-7-3-1-4-8-15)25-26(21)18-9-5-2-6-10-18/h1-14,23H,(H,28,29)/p-1/b24-20-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.387 g/mol  logS: -6.11288  SlogP: 2.2691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00377068  Sterimol/B1: 2.47588  Sterimol/B2: 2.48105  Sterimol/B3: 2.54631
  Sterimol/B4: 11.2762  Sterimol/L: 18.4577 
 
 Surface and Volume Properties
  Accessible surface: 648.701  Positive charged surface: 307.859  Negative charged surface: 340.842  Volume: 355.625
  Hydrophobic surface: 494.206  Hydrophilic surface: 154.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00363706
ASINEX-ZINC04714113