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NCID-ZINC01564698

 MMsINC code: MMs02226343
Type: Neutral
Formula: C14H10BrN3O5
SMILES:   BrC=1C(=O)NC(=O)NC=1\C=C(/NC(=O)c1ccccc1)\C(O)=O
InChI:   InChI=1/C14H10BrN3O5/c15-10-8(17-14(23)18-12(10)20)6-9(13(21)22)16-11(19)7-4-2-1-3-5-7/h1-6H,(H,16,19)(H,21,22)(H2,17,18,20,23)/b9-6+

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Potential Energy
Epot(MMFF94)=71.2715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.154 g/mol  logS: -4.37861  SlogP: 0.9397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00830861  Sterimol/B1: 2.45799  Sterimol/B2: 3.24124  Sterimol/B3: 4.96027
  Sterimol/B4: 5.04354  Sterimol/L: 16.2553 
 
 Surface and Volume Properties
  Accessible surface: 531.232  Positive charged surface: 222.73  Negative charged surface: 308.502  Volume: 278.875
  Hydrophobic surface: 302.638  Hydrophilic surface: 228.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02226344
NCID-ZINC01564698