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ASINEX-ZINC00342672

 MMsINC code: MMs00121331
Type: Neutral
Formula: C17H15BrN2O
SMILES:   Brc1cc2NC(=O)/C(=N/c3ccc(cc3C)C)/c2cc1C
InChI:   InChI=1/C17H15BrN2O/c1-9-4-5-14(11(3)6-9)19-16-12-7-10(2)13(18)8-15(12)20-17(16)21/h4-8H,1-3H3,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.224 g/mol  logS: -5.8446  SlogP: 4.44726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125561  Sterimol/B1: 3.23054  Sterimol/B2: 3.81273  Sterimol/B3: 4.18207
  Sterimol/B4: 7.25268  Sterimol/L: 12.9128 
 
 Surface and Volume Properties
  Accessible surface: 517.402  Positive charged surface: 269.031  Negative charged surface: 248.371  Volume: 290.375
  Hydrophobic surface: 423.932  Hydrophilic surface: 93.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.