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PUBCHEM-ZINC05751873

 MMsINC code: MMs03371145
Type: Neutral
Formula: C14H14N2O2
SMILES:   O=C(NO)c1ccccc1-c1ccc(cc1)CN
InChI:   InChI=1/C14H14N2O2/c15-9-10-5-7-11(8-6-10)12-3-1-2-4-13(12)14(17)16-18/h1-8,18H,9,15H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.278 g/mol  logS: -3.53169  SlogP: 2.1977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635606  Sterimol/B1: 2.51256  Sterimol/B2: 2.78304  Sterimol/B3: 3.65491
  Sterimol/B4: 8.31256  Sterimol/L: 13.8813 
 
 Surface and Volume Properties
  Accessible surface: 468.775  Positive charged surface: 291.493  Negative charged surface: 173.879  Volume: 235.375
  Hydrophobic surface: 292.755  Hydrophilic surface: 176.02
 
 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


MMs03371146
PUBCHEM-ZINC05751873