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PUBCHEM-ZINC03716108

 MMsINC code: MMs03055379
Type: Neutral
Formula: C10H10BrN3
SMILES:   Brc1ccc(cc1-c1[nH]nc(N)c1)C
InChI:   InChI=1/C10H10BrN3/c1-6-2-3-8(11)7(4-6)9-5-10(12)14-13-9/h2-5H,1H3,(H3,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.115 g/mol  logS: -3.81255  SlogP: 2.72982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354877  Sterimol/B1: 2.45613  Sterimol/B2: 2.55495  Sterimol/B3: 3.15551
  Sterimol/B4: 6.21227  Sterimol/L: 12.8107 
 
 Surface and Volume Properties
  Accessible surface: 412.514  Positive charged surface: 215.846  Negative charged surface: 196.668  Volume: 200
  Hydrophobic surface: 272.634  Hydrophilic surface: 139.88
 
 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.