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KEYORGANICS-ZINC04013875

 MMsINC code: MMs02116099
Type: Neutral
Formula: C16H14N2O3
SMILES:   OC(=O)c1n(CC)c(C)c(C(=O)c2ccccc2)c1C#N
InChI:   InChI=1/C16H14N2O3/c1-3-18-10(2)13(12(9-17)14(18)16(20)21)15(19)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.299 g/mol  logS: -2.90877  SlogP: 2.8837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13012  Sterimol/B1: 2.87904  Sterimol/B2: 4.01774  Sterimol/B3: 4.52456
  Sterimol/B4: 7.18138  Sterimol/L: 13.6941 
 
 Surface and Volume Properties
  Accessible surface: 499.799  Positive charged surface: 271.268  Negative charged surface: 228.53  Volume: 269.375
  Hydrophobic surface: 302.084  Hydrophilic surface: 197.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02116100
KEYORGANICS-ZINC04013875