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NIH-ZINC00266247

 MMsINC code: MMs02520927
Type: Neutral
Formula: C11H8N2O3
SMILES:   O1Cc2c(n[nH]c2C(O)=O)-c2c1cccc2
InChI:   InChI=1/C11H8N2O3/c14-11(15)10-7-5-16-8-4-2-1-3-6(8)9(7)12-13-10/h1-4H,5H2,(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=38.4707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.196 g/mol  logS: -2.5112  SlogP: 1.9337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106203  Sterimol/B1: 2.45651  Sterimol/B2: 2.54669  Sterimol/B3: 2.93022
  Sterimol/B4: 4.81935  Sterimol/L: 13.3537 
 
 Surface and Volume Properties
  Accessible surface: 391.951  Positive charged surface: 228.39  Negative charged surface: 163.561  Volume: 186.5
  Hydrophobic surface: 207.65  Hydrophilic surface: 184.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02520928
NIH-ZINC00266247