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NANOSIN-ZINC01513515

 MMsINC code: MMs02197830
Type: Neutral
Formula: C13H12N2O2
SMILES:   OC(=O)c1ccc(nc1Nc1ccccc1)C
InChI:   InChI=1/C13H12N2O2/c1-9-7-8-11(13(16)17)12(14-9)15-10-5-3-2-4-6-10/h2-8H,1H3,(H,14,15)(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.251 g/mol  logS: -2.34111  SlogP: 2.83182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443318  Sterimol/B1: 1.969  Sterimol/B2: 2.29678  Sterimol/B3: 3.23264
  Sterimol/B4: 8.35583  Sterimol/L: 12.3249 
 
 Surface and Volume Properties
  Accessible surface: 435.692  Positive charged surface: 260.174  Negative charged surface: 175.518  Volume: 218.625
  Hydrophobic surface: 331.949  Hydrophilic surface: 103.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02197831
NANOSIN-ZINC01513515