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PUBCHEM-ZINC03716030

 MMsINC code: MMs03055321
Type: Neutral
Formula: C10H10BrN3O
SMILES:   Brc1cc(-c2[nH]nc(N)c2)c(OC)cc1
InChI:   InChI=1/C10H10BrN3O/c1-15-9-3-2-6(11)4-7(9)8-5-10(12)14-13-8/h2-5H,1H3,(H3,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.114 g/mol  logS: -3.38901  SlogP: 2.43  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410997  Sterimol/B1: 2.40878  Sterimol/B2: 2.53091  Sterimol/B3: 3.19659
  Sterimol/B4: 8.92961  Sterimol/L: 11.9603 
 
 Surface and Volume Properties
  Accessible surface: 433.523  Positive charged surface: 242.058  Negative charged surface: 191.464  Volume: 210
  Hydrophobic surface: 295.254  Hydrophilic surface: 138.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.