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ENAMINE-ZINC03176957

 MMsINC code: MMs01296128
Type: Neutral
Formula: C13H10BrN3O2
SMILES:   Brc1cc(O)c(cc1)\C=N\NC(=O)c1cccnc1
InChI:   InChI=1/C13H10BrN3O2/c14-11-4-3-9(12(18)6-11)8-16-17-13(19)10-2-1-5-15-7-10/h1-8,18H,(H,17,19)/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.146 g/mol  logS: -3.00845  SlogP: 2.3136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00133415  Sterimol/B1: 2.15286  Sterimol/B2: 2.21035  Sterimol/B3: 3.12069
  Sterimol/B4: 4.64204  Sterimol/L: 17.8387 
 
 Surface and Volume Properties
  Accessible surface: 503.602  Positive charged surface: 270.274  Negative charged surface: 233.328  Volume: 252.625
  Hydrophobic surface: 386.389  Hydrophilic surface: 117.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.