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NCID-ZINC01646001

 MMsINC code: MMs02286671
Type: Neutral
Formula: C17H20BrN2O5P
SMILES:   Brc1ccc(NC(P(OCC)(OCC)=O)c2cc([N+](=O)[O-])ccc2)cc1
InChI:   InChI=1/C17H20BrN2O5P/c1-3-24-26(23,25-4-2)17(19-15-10-8-14(18)9-11-15)13-6-5-7-16(12-13)20(21)22/h5-12,17,19H,3-4H2,1-2H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.234 g/mol  logS: -5.38585  SlogP: 4.7594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206756  Sterimol/B1: 3.15461  Sterimol/B2: 3.59828  Sterimol/B3: 5.1508
  Sterimol/B4: 8.07439  Sterimol/L: 15.8986 
 
 Surface and Volume Properties
  Accessible surface: 654.319  Positive charged surface: 316.951  Negative charged surface: 337.369  Volume: 360.75
  Hydrophobic surface: 502.772  Hydrophilic surface: 151.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.