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MAYBRIDGE-ZINC01037312

 MMsINC code: MMs02152134
Type: Neutral
Formula: C16H11BrClN3O
SMILES:   Brc1c(n[nH]c1NC(=O)c1ccccc1Cl)-c1ccccc1
InChI:   InChI=1/C16H11BrClN3O/c17-13-14(10-6-2-1-3-7-10)20-21-15(13)19-16(22)11-8-4-5-9-12(11)18/h1-9H,(H2,19,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.641 g/mol  logS: -6.32203  SlogP: 4.7449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00906652  Sterimol/B1: 2.58255  Sterimol/B2: 2.69251  Sterimol/B3: 3.84529
  Sterimol/B4: 5.31855  Sterimol/L: 17.6793 
 
 Surface and Volume Properties
  Accessible surface: 549.039  Positive charged surface: 223.364  Negative charged surface: 325.676  Volume: 295.5
  Hydrophobic surface: 477.269  Hydrophilic surface: 71.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.