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NCID-ZINC01713372

 MMsINC code: MMs02339889
Type: Neutral
Formula: C6H4BrN3O
SMILES:   Brc1c2c([nH]c1)N=CNC2=O
InChI:   InChI=1/C6H4BrN3O/c7-3-1-8-5-4(3)6(11)10-2-9-5/h1-2H,(H2,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.38748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.022 g/mol  logS: -1.9326  SlogP: 1.1804  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.42131e-07  Sterimol/B1: 2.16551  Sterimol/B2: 2.16649  Sterimol/B3: 3.31135
  Sterimol/B4: 5.06829  Sterimol/L: 9.42789 
 
 Surface and Volume Properties
  Accessible surface: 324.206  Positive charged surface: 148.592  Negative charged surface: 175.614  Volume: 145.375
  Hydrophobic surface: 154.489  Hydrophilic surface: 169.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.