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NCID-ZINC00596733

 MMsINC code: MMs02217471
Type: Neutral
Formula: C18H11BrClN5O5
SMILES:   Brc1cnc(Oc2ccc(NC(=O)NC(=O)c3ccccc3[N+](=O)[O-])cc2Cl)nc1
InChI:   InChI=1/C18H11BrClN5O5/c19-10-8-21-18(22-9-10)30-15-6-5-11(7-13(15)20)23-17(27)24-16(26)12-3-1-2-4-14(12)25(28)29/h1-9H,(H2,23,24,26,27)

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Potential Energy
Epot(MMFF94)=104.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.673 g/mol  logS: -7.48562  SlogP: 4.5549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532044  Sterimol/B1: 3.45617  Sterimol/B2: 4.28999  Sterimol/B3: 4.63242
  Sterimol/B4: 6.31444  Sterimol/L: 20.5487 
 
 Surface and Volume Properties
  Accessible surface: 676.349  Positive charged surface: 292.312  Negative charged surface: 384.037  Volume: 366.25
  Hydrophobic surface: 506.121  Hydrophilic surface: 170.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.