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MAYBRIDGE-ZINC00164985

 MMsINC code: MMs02144873
Type: Neutral
Formula: C10H8N2O2
SMILES:   OC(=O)c1nc([nH]c1)-c1ccccc1
InChI:   InChI=1/C10H8N2O2/c13-10(14)8-6-11-9(12-8)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=35.7766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.186 g/mol  logS: -2.79708  SlogP: 1.7749  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.9729e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09991  Sterimol/B3: 3.54188
  Sterimol/B4: 4.27482  Sterimol/L: 12.9261 
 
 Surface and Volume Properties
  Accessible surface: 383.098  Positive charged surface: 205.969  Negative charged surface: 177.13  Volume: 176.25
  Hydrophobic surface: 230.06  Hydrophilic surface: 153.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02144874
MAYBRIDGE-ZINC00164985