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MDPI-ZINC03844672

 MMsINC code: MMs02177938
Type: Neutral
Formula: C15H12N2O2
SMILES:   O=[N+]([O-])c1ccc(cc1)CC(C#N)c1ccccc1
InChI:   InChI=1/C15H12N2O2/c16-11-14(13-4-2-1-3-5-13)10-12-6-8-15(9-7-12)17(18)19/h1-9,14H,10H2/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.273 g/mol  logS: -4.29144  SlogP: 3.44465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483328  Sterimol/B1: 2.75521  Sterimol/B2: 3.57721  Sterimol/B3: 3.98005
  Sterimol/B4: 4.3282  Sterimol/L: 15.6101 
 
 Surface and Volume Properties
  Accessible surface: 475.171  Positive charged surface: 206.509  Negative charged surface: 268.662  Volume: 242.875
  Hydrophobic surface: 339.495  Hydrophilic surface: 135.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.