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NCID-ZINC06041756

 MMsINC code: MMs02519932
Type: Neutral
Formula: C17H11N3O
SMILES:   O(C)c1cc\2c(-n3nc4c(c3/C/2=C/C#N)cccc4)cc1
InChI:   InChI=1/C17H11N3O/c1-21-11-6-7-16-14(10-11)12(8-9-18)17-13-4-2-3-5-15(13)19-20(16)17/h2-8,10H,1H3/b12-8-

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Potential Energy
Epot(MMFF94)=126.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.295 g/mol  logS: -4.57751  SlogP: 3.12007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00362069  Sterimol/B1: 2.37418  Sterimol/B2: 2.37621  Sterimol/B3: 4.40303
  Sterimol/B4: 5.73354  Sterimol/L: 15.7716 
 
 Surface and Volume Properties
  Accessible surface: 489.584  Positive charged surface: 268.795  Negative charged surface: 214.842  Volume: 262.5
  Hydrophobic surface: 386.154  Hydrophilic surface: 103.43
 
 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.