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PUBCHEM-ZINC00513170

 MMsINC code: MMs02696864
Type: Neutral
Formula: C13H10BrN3
SMILES:   Brc1ccccc1Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C13H10BrN3/c14-9-5-1-2-6-10(9)15-13-16-11-7-3-4-8-12(11)17-13/h1-8H,(H2,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.148 g/mol  logS: -5.11703  SlogP: 4.069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00172804  Sterimol/B1: 2.25128  Sterimol/B2: 2.45746  Sterimol/B3: 4.16181
  Sterimol/B4: 5.13155  Sterimol/L: 14.21 
 
 Surface and Volume Properties
  Accessible surface: 454.646  Positive charged surface: 219.632  Negative charged surface: 235.014  Volume: 233.25
  Hydrophobic surface: 395.529  Hydrophilic surface: 59.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.