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CHEMDIV-ZINC06768475

 MMsINC code: MMs01017920
Type: Neutral
Formula: C18H18FN5
SMILES:   Fc1ccccc1C=1Nc2n(ncc2C#N)C=1NC1CCCCC1
InChI:   InChI=1/C18H18FN5/c19-15-9-5-4-8-14(15)16-18(22-13-6-2-1-3-7-13)24-17(23-16)12(10-20)11-21-24/h4-5,8-9,11,13,22-23H,1-3,6-7H2

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Potential Energy
Epot(MMFF94)=111.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.375 g/mol  logS: -4.31626  SlogP: 3.52498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105565  Sterimol/B1: 2.40947  Sterimol/B2: 2.4867  Sterimol/B3: 4.69728
  Sterimol/B4: 10.8166  Sterimol/L: 13.9283 
 
 Surface and Volume Properties
  Accessible surface: 565.036  Positive charged surface: 367.27  Negative charged surface: 197.766  Volume: 305.75
  Hydrophobic surface: 454.195  Hydrophilic surface: 110.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.