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NCID-ZINC01564698

 MMsINC code: MMs02226344
Type: Ionized
Formula: C14H9BrN3O5-
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)/p-1/b9-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.146 g/mol  logS: -4.63906  SlogP: -0.395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277868  Sterimol/B1: 2.80371  Sterimol/B2: 3.58331  Sterimol/B3: 4.437
  Sterimol/B4: 5.11406  Sterimol/L: 16.1872 
 
 Surface and Volume Properties
  Accessible surface: 536.67  Positive charged surface: 206.255  Negative charged surface: 330.415  Volume: 278.875
  Hydrophobic surface: 304.093  Hydrophilic surface: 232.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs02226343
NCID-ZINC01564698