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CHEMBLOCK-ZINC04343080

 MMsINC code: MMs00547791
Type: Ionized
Formula: C10H6BrN2O2-
SMILES:   Brc1cn(nc1)-c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C10H7BrN2O2/c11-8-5-12-13(6-8)9-3-1-7(2-4-9)10(14)15/h1-6H,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.074 g/mol  logS: -2.85903  SlogP: 0.9983  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.25316e-08  Sterimol/B1: 2.16558  Sterimol/B2: 2.16642  Sterimol/B3: 2.49403
  Sterimol/B4: 4.85377  Sterimol/L: 14.137 
 
 Surface and Volume Properties
  Accessible surface: 411.846  Positive charged surface: 144.564  Negative charged surface: 267.281  Volume: 201
  Hydrophobic surface: 293.891  Hydrophilic surface: 117.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00547790
CHEMBLOCK-ZINC04343080