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APOLLO-ZINC02543422

 MMsINC code: MMs00053096
Type: Neutral
Formula: C15H12N2O4
SMILES:   O1c2cc(ccc2OC1)\C=N/c1ccc(cc1N)C(O)=O
InChI:   InChI=1/C15H12N2O4/c16-11-6-10(15(18)19)2-3-12(11)17-7-9-1-4-13-14(5-9)21-8-20-13/h1-7H,8,16H2,(H,18,19)/b17-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.271 g/mol  logS: -2.955  SlogP: 2.4463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16025  Sterimol/B1: 2.68658  Sterimol/B2: 4.35041  Sterimol/B3: 4.78013
  Sterimol/B4: 5.07344  Sterimol/L: 13.3888 
 
 Surface and Volume Properties
  Accessible surface: 469.819  Positive charged surface: 307.128  Negative charged surface: 162.692  Volume: 250
  Hydrophobic surface: 247.496  Hydrophilic surface: 222.323
 
 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


MMs00053097
APOLLO-ZINC02543422