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APOLLO-ZINC00377590

 MMsINC code: MMs00048740
Type: Neutral
Formula: C10H4BrFN2
SMILES:   Brc1cc(F)c(cc1)C=C(C#N)C#N
InChI:   InChI=1/C10H4BrFN2/c11-9-2-1-8(10(12)4-9)3-7(5-13)6-14/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.058 g/mol  logS: -4.01396  SlogP: 3.01877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357014  Sterimol/B1: 2.16887  Sterimol/B2: 3.05815  Sterimol/B3: 3.4596
  Sterimol/B4: 5.40592  Sterimol/L: 13.481 
 
 Surface and Volume Properties
  Accessible surface: 396.641  Positive charged surface: 131.873  Negative charged surface: 264.768  Volume: 187.875
  Hydrophobic surface: 253.296  Hydrophilic surface: 143.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.