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IBS-ZINC00500899

 MMsINC code: MMs01741162
Type: Neutral
Formula: C20H15FN4O
SMILES:   Fc1ccc(cc1)C(C(C#N)C#N)C1C(=NN(C1=O)c1ccccc1)C
InChI:   InChI=1/C20H15FN4O/c1-13-18(20(26)25(24-13)17-5-3-2-4-6-17)19(15(11-22)12-23)14-7-9-16(21)10-8-14/h2-10,15,18-19H,1H3/t18-,19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.365 g/mol  logS: -4.44183  SlogP: 3.61157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.357824  Sterimol/B1: 2.32531  Sterimol/B2: 5.13453  Sterimol/B3: 6.71317
  Sterimol/B4: 7.6798  Sterimol/L: 13.9594 
 
 Surface and Volume Properties
  Accessible surface: 557.433  Positive charged surface: 272.591  Negative charged surface: 284.842  Volume: 323
  Hydrophobic surface: 401.582  Hydrophilic surface: 155.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.