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ASINEX-ZINC00192342

 MMsINC code: MMs00089042
Type: Neutral
Formula: C14H12N2O4
SMILES:   OC(=O)c1cc(ccc1N)-c1cc(C(O)=O)c(N)cc1
InChI:   InChI=1/C14H12N2O4/c15-11-3-1-7(5-9(11)13(17)18)8-2-4-12(16)10(6-8)14(19)20/h1-6H,15-16H2,(H,17,18)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.26 g/mol  logS: -3.19182  SlogP: 1.9144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000252048  Sterimol/B1: 2.09809  Sterimol/B2: 2.12189  Sterimol/B3: 3.01366
  Sterimol/B4: 6.15666  Sterimol/L: 14.0729 
 
 Surface and Volume Properties
  Accessible surface: 465.281  Positive charged surface: 268.733  Negative charged surface: 185.422  Volume: 240.75
  Hydrophobic surface: 192.201  Hydrophilic surface: 273.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  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


MMs00089043
ASINEX-ZINC00192342