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ENAMINE-ZINC00545696

 MMsINC code: MMs01232865
Type: Ionized
Formula: C18H16N3O2-
SMILES:   O(C)c1ccc(cc1)CC(C#N)(C[O-])c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C18H16N3O2/c1-23-14-8-6-13(7-9-14)10-18(11-19,12-22)17-20-15-4-2-3-5-16(15)21-17/h2-9H,10,12H2,1H3,(H,20,21)/q-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.345 g/mol  logS: -3.54665  SlogP: 3.00605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443469  Sterimol/B1: 2.7696  Sterimol/B2: 3.72152  Sterimol/B3: 4.52239
  Sterimol/B4: 5.2914  Sterimol/L: 18.1655 
 
 Surface and Volume Properties
  Accessible surface: 549.665  Positive charged surface: 316.019  Negative charged surface: 233.646  Volume: 297.875
  Hydrophobic surface: 427.336  Hydrophilic surface: 122.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  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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Parent related molecule:


MMs01232864
ENAMINE-ZINC00545696