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PUBCHEM-ZINC02526531

 MMsINC code: MMs02893739
Type: Neutral
Formula: C10H10BrN3
SMILES:   Brc1c(nn(c1N)-c1ccccc1)C
InChI:   InChI=1/C10H10BrN3/c1-7-9(11)10(12)14(13-7)8-5-3-2-4-6-8/h2-6H,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.115 g/mol  logS: -2.97471  SlogP: 2.52542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368269  Sterimol/B1: 2.52919  Sterimol/B2: 2.66506  Sterimol/B3: 2.90646
  Sterimol/B4: 5.69221  Sterimol/L: 12.3948 
 
 Surface and Volume Properties
  Accessible surface: 407.348  Positive charged surface: 187.634  Negative charged surface: 219.714  Volume: 203
  Hydrophobic surface: 356.939  Hydrophilic surface: 50.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.