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NCID-ZINC01610150

 MMsINC code: MMs02261038
Type: Neutral
Formula: C15H14N2O2
SMILES:   O=C1c2c(CN3C1(CCC3=O)CCC#N)cccc2
InChI:   InChI=1/C15H14N2O2/c16-9-3-7-15-8-6-13(18)17(15)10-11-4-1-2-5-12(11)14(15)19/h1-2,4-5H,3,6-8,10H2/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.289 g/mol  logS: -2.57236  SlogP: 2.31428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243116  Sterimol/B1: 3.9383  Sterimol/B2: 4.05158  Sterimol/B3: 5.34448
  Sterimol/B4: 5.70288  Sterimol/L: 11.4736 
 
 Surface and Volume Properties
  Accessible surface: 455.993  Positive charged surface: 262.376  Negative charged surface: 193.618  Volume: 245.25
  Hydrophobic surface: 303.119  Hydrophilic surface: 152.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.