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ASINEX-ZINC04384262

 MMsINC code: MMs00328865
Type: Neutral
Formula: C9H6N2O4
SMILES:   O=C1Nc2c(NC1=O)cccc2C(O)=O
InChI:   InChI=1/C9H6N2O4/c12-7-8(13)11-6-4(9(14)15)2-1-3-5(6)10-7/h1-3H,(H,10,12)(H,11,13)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.157 g/mol  logS: -1.9073  SlogP: 0.2754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000341023  Sterimol/B1: 2.10515  Sterimol/B2: 2.10722  Sterimol/B3: 2.48588
  Sterimol/B4: 6.93079  Sterimol/L: 11.2036 
 
 Surface and Volume Properties
  Accessible surface: 351.745  Positive charged surface: 186.613  Negative charged surface: 165.132  Volume: 164.125
  Hydrophobic surface: 129.64  Hydrophilic surface: 222.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00328866
ASINEX-ZINC04384262