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MAYBRIDGE-ZINC01040176

 MMsINC code: MMs02153599
Type: Neutral
Formula: C20H16N4O4
SMILES:   O=C1N(Cc2ccccc2)C(=O)N(c2nc[nH]c12)c1cc(ccc1C)C(O)=O
InChI:   InChI=1/C20H16N4O4/c1-12-7-8-14(19(26)27)9-15(12)24-17-16(21-11-22-17)18(25)23(20(24)28)10-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,21,22)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.372 g/mol  logS: -4.51595  SlogP: 3.59682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166406  Sterimol/B1: 2.49425  Sterimol/B2: 4.17155  Sterimol/B3: 6.36249
  Sterimol/B4: 7.15529  Sterimol/L: 16.1441 
 
 Surface and Volume Properties
  Accessible surface: 596.497  Positive charged surface: 360.29  Negative charged surface: 236.207  Volume: 334.75
  Hydrophobic surface: 398.936  Hydrophilic surface: 197.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02153600
MAYBRIDGE-ZINC01040176