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ASINEX-ZINC04954387

 MMsINC code: MMs00412709
Type: Neutral
Formula: C17H12N2O3
SMILES:   Oc1c2c(cccc2)c(N=Nc2ccccc2C(O)=O)cc1
InChI:   InChI=1/C17H12N2O3/c20-16-10-9-15(11-5-1-2-6-12(11)16)19-18-14-8-4-3-7-13(14)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)=82.03 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: 0.00146216  Sterimol/B1: 2.15827  Sterimol/B2: 2.17058  Sterimol/B3: 2.56429
  Sterimol/B4: 7.4337  Sterimol/L: 14.4759 
 
 Surface and Volume Properties
  Accessible surface: 513.027  Positive charged surface: 267.61  Negative charged surface: 234.346  Volume: 269.625
  Hydrophobic surface: 386.116  Hydrophilic surface: 126.911
 
 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


MMs00412710
ASINEX-ZINC04954387