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ANALYTICONDISCOVERY-ZINC04222690

 MMsINC code: MMs00031197
Type: Neutral
Formula: C17H18BrN3O5
SMILES:   Brc1cc2c(NC(=O)C3N(CCN(C3)C(=O)CCCC(O)=O)C2=O)cc1
InChI:   InChI=1/C17H18BrN3O5/c18-10-4-5-12-11(8-10)17(26)21-7-6-20(9-13(21)16(25)19-12)14(22)2-1-3-15(23)24/h4-5,8,13H,1-3,6-7,9H2,(H,19,25)(H,23,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.251 g/mol  logS: -3.04321  SlogP: 1.3091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361574  Sterimol/B1: 3.12114  Sterimol/B2: 3.24851  Sterimol/B3: 3.77103
  Sterimol/B4: 5.04797  Sterimol/L: 20.3397 
 
 Surface and Volume Properties
  Accessible surface: 610.658  Positive charged surface: 346.57  Negative charged surface: 264.087  Volume: 333.375
  Hydrophobic surface: 395.413  Hydrophilic surface: 215.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00031198
ANALYTICONDISCOVERY-ZINC04222690