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NCID-ZINC05580084

 MMsINC code: MMs02477746
Type: Neutral
Formula: C14H16Br2N4O7
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.111 g/mol  logS: -5.1037  SlogP: 2.3037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163991  Sterimol/B1: 5.01662  Sterimol/B2: 6.08849  Sterimol/B3: 6.2454
  Sterimol/B4: 6.41225  Sterimol/L: 15.501 
 
 Surface and Volume Properties
  Accessible surface: 655.706  Positive charged surface: 250.955  Negative charged surface: 404.751  Volume: 356.5
  Hydrophobic surface: 198.462  Hydrophilic surface: 457.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02477747
NCID-ZINC05580084