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NCID-ZINC01680587

 MMsINC code: MMs02314759
Type: Neutral
Formula: C6H3BrClN3
SMILES:   Brc1c2c([nH]c1)ncnc2Cl
InChI:   InChI=1/C6H3BrClN3/c7-3-1-9-6-4(3)5(8)10-2-11-6/h1-2H,(H,9,10,11)

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Potential Energy
Epot(MMFF94)=21.3174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.468 g/mol  logS: -3.95064  SlogP: 2.3738  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.38016e-07  Sterimol/B1: 2.16525  Sterimol/B2: 2.16675  Sterimol/B3: 3.2491
  Sterimol/B4: 5.54177  Sterimol/L: 9.50265 
 
 Surface and Volume Properties
  Accessible surface: 330.678  Positive charged surface: 134.119  Negative charged surface: 191.546  Volume: 153.875
  Hydrophobic surface: 204.614  Hydrophilic surface: 126.064
 
 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.