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PUBCHEM-ZINC05751583

 MMsINC code: MMs03370924
Type: Neutral
Formula: C15H16N2O2
SMILES:   O=C(NO)c1cc(ccc1)-c1ccccc1CCN
InChI:   InChI=1/C15H16N2O2/c16-9-8-11-4-1-2-7-14(11)12-5-3-6-13(10-12)15(18)17-19/h1-7,10,19H,8-9,16H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.305 g/mol  logS: -3.59316  SlogP: 1.97377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147066  Sterimol/B1: 3.28837  Sterimol/B2: 3.46338  Sterimol/B3: 4.6401
  Sterimol/B4: 7.24671  Sterimol/L: 14.3909 
 
 Surface and Volume Properties
  Accessible surface: 489.182  Positive charged surface: 295.019  Negative charged surface: 191.364  Volume: 252.875
  Hydrophobic surface: 298.347  Hydrophilic surface: 190.835
 
 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


MMs03370925
PUBCHEM-ZINC05751583