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KEYORGANICS-ZINC04013855

 MMsINC code: MMs02116088
Type: Neutral
Formula: C14H10N2O3
SMILES:   OC(=O)c1[nH]c(C)c(C(=O)c2ccccc2)c1C#N
InChI:   InChI=1/C14H10N2O3/c1-8-11(10(7-15)12(16-8)14(18)19)13(17)9-5-3-2-4-6-9/h2-6,16H,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.245 g/mol  logS: -2.68755  SlogP: 2.124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153952  Sterimol/B1: 2.17352  Sterimol/B2: 3.97306  Sterimol/B3: 4.30539
  Sterimol/B4: 7.84496  Sterimol/L: 13.7116 
 
 Surface and Volume Properties
  Accessible surface: 463.863  Positive charged surface: 231.532  Negative charged surface: 232.331  Volume: 235.5
  Hydrophobic surface: 246.735  Hydrophilic surface: 217.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02116089
KEYORGANICS-ZINC04013855