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ENAMINE-ZINC03412780

 MMsINC code: MMs01426882
Type: Neutral
Formula: C17H16N4O
SMILES:   O(Cc1ccc(cc1)C#N)c1cc(nc2n(ncc12)CC)C
InChI:   InChI=1/C17H16N4O/c1-3-21-17-15(10-19-21)16(8-12(2)20-17)22-11-14-6-4-13(9-18)5-7-14/h4-8,10H,3,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.342 g/mol  logS: -4.35034  SlogP: 3.7431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057489  Sterimol/B1: 2.8463  Sterimol/B2: 2.86946  Sterimol/B3: 4.36867
  Sterimol/B4: 7.09145  Sterimol/L: 18.2468 
 
 Surface and Volume Properties
  Accessible surface: 567.375  Positive charged surface: 368.144  Negative charged surface: 194.01  Volume: 291.375
  Hydrophobic surface: 438.782  Hydrophilic surface: 128.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.