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CHEMBLOCK-ZINC04343080

 MMsINC code: MMs00547790
Type: Neutral
Formula: C10H7BrN2O2
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)

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Potential Energy
Epot(MMFF94)=42.5321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.082 g/mol  logS: -2.59858  SlogP: 2.333  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.84571e-07  Sterimol/B1: 2.16561  Sterimol/B2: 2.16639  Sterimol/B3: 2.42581
  Sterimol/B4: 5.09992  Sterimol/L: 14.3853 
 
 Surface and Volume Properties
  Accessible surface: 418.342  Positive charged surface: 175.541  Negative charged surface: 242.801  Volume: 201.75
  Hydrophobic surface: 294.5  Hydrophilic surface: 123.842
 
 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


MMs00547791
CHEMBLOCK-ZINC04343080