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NCID-ZINC04886801

 MMsINC code: MMs02412226
Type: Neutral
Formula: C17H12N2O3
SMILES:   Oc1c2c(cccc2)c(N=Nc2ccc(cc2)C(O)=O)cc1
InChI:   InChI=1/C17H12N2O3/c20-16-10-9-15(13-3-1-2-4-14(13)16)19-18-12-7-5-11(6-8-12)17(21)22/h1-10,20H,(H,21,22)/b19-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.294 g/mol  logS: -4.76301  SlogP: 4.659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0011859  Sterimol/B1: 2.13407  Sterimol/B2: 2.16893  Sterimol/B3: 2.54058
  Sterimol/B4: 7.54847  Sterimol/L: 16.1971 
 
 Surface and Volume Properties
  Accessible surface: 524.638  Positive charged surface: 269.916  Negative charged surface: 243.651  Volume: 269.625
  Hydrophobic surface: 384.292  Hydrophilic surface: 140.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02412227
NCID-ZINC04886801