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AURORAFEINCHEMIE-ZINC00344015

 MMsINC code: MMs00446585
Type: Neutral
Formula: C18H13N3
SMILES:   n1nc(ccc1-c1ccccc1)C(C#N)c1ccccc1
InChI:   InChI=1/C18H13N3/c19-13-16(14-7-3-1-4-8-14)18-12-11-17(20-21-18)15-9-5-2-6-10-15/h1-12,16H/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=91.6908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.323 g/mol  logS: -4.72252  SlogP: 3.79908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10827  Sterimol/B1: 3.46804  Sterimol/B2: 3.60225  Sterimol/B3: 4.97464
  Sterimol/B4: 5.05988  Sterimol/L: 15.338 
 
 Surface and Volume Properties
  Accessible surface: 519.416  Positive charged surface: 241.1  Negative charged surface: 272.781  Volume: 275.75
  Hydrophobic surface: 416.935  Hydrophilic surface: 102.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.