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PUBCHEM-ZINC00481590

 MMsINC code: MMs02690314
Type: Neutral
Formula: C18H15N3O
SMILES:   O(C)c1ccc(cc1)-c1nn(c(c1)CC#N)-c1ccccc1
InChI:   InChI=1/C18H15N3O/c1-22-17-9-7-14(8-10-17)18-13-16(11-12-19)21(20-18)15-5-3-2-4-6-15/h2-10,13H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.338 g/mol  logS: -4.54967  SlogP: 3.61395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252858  Sterimol/B1: 2.99507  Sterimol/B2: 3.39401  Sterimol/B3: 4.62706
  Sterimol/B4: 5.7951  Sterimol/L: 17.4162 
 
 Surface and Volume Properties
  Accessible surface: 555.894  Positive charged surface: 322.959  Negative charged surface: 232.935  Volume: 288.875
  Hydrophobic surface: 442.398  Hydrophilic surface: 113.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.