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NCID-ZINC05580084

 MMsINC code: MMs02477747
Type: Ionized
Formula: C14H15Br2N4O7-
SMILES:   BrCCN(CCBr)c1cc(C(=O)NCCC(=O)[O-])c([N+](=O)[O-])cc1[N+](=O)
[O-]
InChI:   InChI=1/C14H16Br2N4O7/c15-2-5-18(6-3-16)11-7-9(14(23)17-4-1-13(21)22)10(19(24)25)8-12(11)20(26)27/h7-8H,1-6H2,(H,17,23)(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.103 g/mol  logS: -5.36415  SlogP: 0.969  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128832  Sterimol/B1: 4.78126  Sterimol/B2: 5.31363  Sterimol/B3: 5.47458
  Sterimol/B4: 6.27559  Sterimol/L: 16.3208 
 
 Surface and Volume Properties
  Accessible surface: 653.364  Positive charged surface: 225.505  Negative charged surface: 427.859  Volume: 357.125
  Hydrophobic surface: 196.975  Hydrophilic surface: 456.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02477746
NCID-ZINC05580084