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APOLLO-ZINC04262669

 MMsINC code: MMs00057156
Type: Neutral
Formula: C10H8N2O3
SMILES:   Oc1cc(ccc1)-c1[nH]nc(c1)C(O)=O
InChI:   InChI=1/C10H8N2O3/c13-7-3-1-2-6(4-7)8-5-9(10(14)15)12-11-8/h1-5,13H,(H,11,12)(H,14,15)

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Potential Energy
Epot(MMFF94)=44.7655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.185 g/mol  logS: -1.97647  SlogP: 1.4805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.002723  Sterimol/B1: 2.12903  Sterimol/B2: 2.19512  Sterimol/B3: 2.51608
  Sterimol/B4: 5.35338  Sterimol/L: 13.5046 
 
 Surface and Volume Properties
  Accessible surface: 391.974  Positive charged surface: 205.267  Negative charged surface: 186.707  Volume: 180.25
  Hydrophobic surface: 173.652  Hydrophilic surface: 218.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00057157
APOLLO-ZINC04262669