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CHEMSTAR-ZINC04106547

 MMsINC code: MMs01102677
Type: Neutral
Formula: C16H19N3O
SMILES:   O=C(NC1CCCCC1C)\C(=C/c1cccnc1)\C#N
InChI:   InChI=1/C16H19N3O/c1-12-5-2-3-7-15(12)19-16(20)14(10-17)9-13-6-4-8-18-11-13/h4,6,8-9,11-12,15H,2-3,5,7H2,1H3,(H,19,20)/b14-9+/t12-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.348 g/mol  logS: -2.83856  SlogP: 2.68348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754156  Sterimol/B1: 2.30893  Sterimol/B2: 3.26986  Sterimol/B3: 4.41751
  Sterimol/B4: 6.40202  Sterimol/L: 16.6 
 
 Surface and Volume Properties
  Accessible surface: 521.021  Positive charged surface: 354.526  Negative charged surface: 166.495  Volume: 275.125
  Hydrophobic surface: 402.608  Hydrophilic surface: 118.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.