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CHEMBLOCK-ZINC04553160

 MMsINC code: MMs00556463
Type: Neutral
Formula: C20H13N3O5
SMILES:   O=C\1N(c2ccc(cc2)C(O)=O)C(=O)NC(=O)/C/1=C\c1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H13N3O5/c24-17-15(9-12-10-21-16-4-2-1-3-14(12)16)18(25)23(20(28)22-17)13-7-5-11(6-8-13)19(26)27/h1-10,21H,(H,26,27)(H,22,24,28)/b15-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.34 g/mol  logS: -4.78827  SlogP: 2.5325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302613  Sterimol/B1: 2.50939  Sterimol/B2: 3.14763  Sterimol/B3: 3.17205
  Sterimol/B4: 6.41077  Sterimol/L: 19.5591 
 
 Surface and Volume Properties
  Accessible surface: 589.272  Positive charged surface: 312.124  Negative charged surface: 271.562  Volume: 324.75
  Hydrophobic surface: 335.42  Hydrophilic surface: 253.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00556464
CHEMBLOCK-ZINC04553160