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ASINEX-ZINC00140147

MMsINC code: MMs00081570

Type: Neutral
Formula: C12H12BrN3O2
SMILES:   Brc1cc2c(ncnc2NC(CC)C(O)=O)cc1
InChI:   InChI=1/C12H12BrN3O2/c1-2-9(12(17)18)16-11-8-5-7(13)3-4-10(8)14-6-15-11/h3-6,9H,2H2,1H3,(H,17,18)(H,14,15,16)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=43.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.151 g/mol  logS: -3.85735  SlogP: 2.6674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133443  Sterimol/B1: 2.33165  Sterimol/B2: 3.81954  Sterimol/B3: 5.31182
  Sterimol/B4: 6.66674  Sterimol/L: 12.3777 
 
 Surface and Volume Properties
  Accessible surface: 483.61  Positive charged surface: 253.615  Negative charged surface: 224.286  Volume: 245.5
  Hydrophobic surface: 309.382  Hydrophilic surface: 174.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00081571
ASINEX-ZINC00140147