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CHEMBLOCK-ZINC04557982

 MMsINC code: MMs00556700
Type: Neutral
Formula: C17H20BrN3O4
SMILES:   Brc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)N(C1)C1CCCCC1
InChI:   InChI=1/C17H20BrN3O4/c18-14-9-13(21(24)25)6-7-15(14)19-17(23)11-8-16(22)20(10-11)12-4-2-1-3-5-12/h6-7,9,11-12H,1-5,8,10H2,(H,19,23)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=68.2135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.268 g/mol  logS: -4.79255  SlogP: 3.477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494009  Sterimol/B1: 2.65375  Sterimol/B2: 3.00739  Sterimol/B3: 4.15125
  Sterimol/B4: 6.49929  Sterimol/L: 19.0825 
 
 Surface and Volume Properties
  Accessible surface: 602.816  Positive charged surface: 326.01  Negative charged surface: 276.806  Volume: 334.25
  Hydrophobic surface: 464.272  Hydrophilic surface: 138.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.