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CHEMSTAR-ZINC04106546

 MMsINC code: MMs01102676
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5742 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: 0.111365  Sterimol/B1: 2.28629  Sterimol/B2: 2.49397  Sterimol/B3: 5.61763
  Sterimol/B4: 5.86745  Sterimol/L: 15.1005 
 
 Surface and Volume Properties
  Accessible surface: 509.962  Positive charged surface: 348.159  Negative charged surface: 161.804  Volume: 274.5
  Hydrophobic surface: 400.167  Hydrophilic surface: 109.795
 
 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.