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OTAVA-ZINC00141791

 MMsINC code: MMs02554501
Type: Neutral
Formula: C16H11BrN2O2
SMILES:   Brc1ccccc1NC(=O)\C(=C/c1ccccc1O)\C#N
InChI:   InChI=1/C16H11BrN2O2/c17-13-6-2-3-7-14(13)19-16(21)12(10-18)9-11-5-1-4-8-15(11)20/h1-9,20H,(H,19,21)/b12-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.18 g/mol  logS: -4.97609  SlogP: 3.70038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106195  Sterimol/B1: 2.30098  Sterimol/B2: 3.08339  Sterimol/B3: 5.28934
  Sterimol/B4: 8.09097  Sterimol/L: 13.3546 
 
 Surface and Volume Properties
  Accessible surface: 526.582  Positive charged surface: 247.434  Negative charged surface: 279.147  Volume: 280.5
  Hydrophobic surface: 404.015  Hydrophilic surface: 122.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.