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PUBCHEM-ZINC00559633

 MMsINC code: MMs02702993
Type: Neutral
Formula: C17H14N2O2
SMILES:   OC(=O)c1nn(c(c1)-c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C17H14N2O2/c1-12-7-9-13(10-8-12)16-11-15(17(20)21)18-19(16)14-5-3-2-4-6-14/h2-11H,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.311 g/mol  logS: -4.53021  SlogP: 3.54592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557319  Sterimol/B1: 2.47095  Sterimol/B2: 3.48568  Sterimol/B3: 4.37122
  Sterimol/B4: 7.52375  Sterimol/L: 14.3801 
 
 Surface and Volume Properties
  Accessible surface: 511.32  Positive charged surface: 275.855  Negative charged surface: 235.465  Volume: 270.625
  Hydrophobic surface: 385.394  Hydrophilic surface: 125.926
 
 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


MMs02702994
PUBCHEM-ZINC00559633