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ASINEX-ZINC04992686

 MMsINC code: MMs00424843
Type: Neutral
Formula: C10H8N2O3
SMILES:   o1nc(-c2cccnc2)c(C(O)=O)c1C
InChI:   InChI=1/C10H8N2O3/c1-6-8(10(13)14)9(12-15-6)7-3-2-4-11-5-7/h2-5H,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=48.2379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.185 g/mol  logS: -1.45106  SlogP: 1.74322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412558  Sterimol/B1: 2.61669  Sterimol/B2: 3.28803  Sterimol/B3: 3.44029
  Sterimol/B4: 5.2331  Sterimol/L: 12.1785 
 
 Surface and Volume Properties
  Accessible surface: 386.973  Positive charged surface: 211.42  Negative charged surface: 175.553  Volume: 182.125
  Hydrophobic surface: 259.472  Hydrophilic surface: 127.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00424844
ASINEX-ZINC04992686