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ALFAAESAR-ZINC00158815

 MMsINC code: MMs00020382
Type: Neutral
Formula: C11H10N2O2
SMILES:   OC(=O)c1cnn(c1C)-c1ccccc1
InChI:   InChI=1/C11H10N2O2/c1-8-10(11(14)15)7-12-13(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.213 g/mol  logS: -1.82158  SlogP: 1.87892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041775  Sterimol/B1: 2.14351  Sterimol/B2: 2.20097  Sterimol/B3: 3.23822
  Sterimol/B4: 5.64519  Sterimol/L: 13.4271 
 
 Surface and Volume Properties
  Accessible surface: 397.131  Positive charged surface: 229.262  Negative charged surface: 167.869  Volume: 191.25
  Hydrophobic surface: 285.903  Hydrophilic surface: 111.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00020383
ALFAAESAR-ZINC00158815