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CHEMSTAR-ZINC04182248

 MMsINC code: MMs01111038
Type: Neutral
Formula: C10H10N2O
SMILES:   [O-]c1[n+](c([nH]c1)C)-c1ccccc1
InChI:   InChI=1/C10H10N2O/c1-8-11-7-10(13)12(8)9-5-3-2-4-6-9/h2-7,13H,1H3

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Potential Energy
Epot(MMFF94)=34.1431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.203 g/mol  logS: -1.88463  SlogP: 1.74362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142146  Sterimol/B1: 2.17693  Sterimol/B2: 2.5716  Sterimol/B3: 3.81554
  Sterimol/B4: 6.72426  Sterimol/L: 10.9528 
 
 Surface and Volume Properties
  Accessible surface: 365.79  Positive charged surface: 234.036  Negative charged surface: 131.754  Volume: 172.375
  Hydrophobic surface: 268.069  Hydrophilic surface: 97.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  Basic groups: 2
  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


MMs01111039
CHEMSTAR-ZINC04182248