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NCID-ZINC01767729

 MMsINC code: MMs02370299
Type: Neutral
Formula: C17H14N2O2
SMILES:   O(C(=O)C(C(C#N)c1c2c(ccc1)cccc2)C#N)CC
InChI:   InChI=1/C17H14N2O2/c1-2-21-17(20)16(11-19)15(10-18)14-9-5-7-12-6-3-4-8-13(12)14/h3-9,15-16H,2H2,1H3/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.311 g/mol  logS: -4.41895  SlogP: 3.14987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276379  Sterimol/B1: 2.5423  Sterimol/B2: 4.88108  Sterimol/B3: 4.89062
  Sterimol/B4: 8.12926  Sterimol/L: 12.7989 
 
 Surface and Volume Properties
  Accessible surface: 521.977  Positive charged surface: 274.64  Negative charged surface: 240.065  Volume: 274.125
  Hydrophobic surface: 354.779  Hydrophilic surface: 167.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.