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BACHEM-ZINC01708464

 MMsINC code: MMs00482560
Type: Neutral
Formula: C11H13N3O5
SMILES:   O(Cc1ccc([N+](=O)[O-])cc1)C(=O)C(N)CC(=O)N
InChI:   InChI=1/C11H13N3O5/c12-9(5-10(13)15)11(16)19-6-7-1-3-8(4-2-7)14(17)18/h1-4,9H,5-6,12H2,(H2,13,15)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=61.1338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.241 g/mol  logS: -2.40868  SlogP: 0.1071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712446  Sterimol/B1: 2.29467  Sterimol/B2: 3.8051  Sterimol/B3: 4.37574
  Sterimol/B4: 4.50658  Sterimol/L: 15.0524 
 
 Surface and Volume Properties
  Accessible surface: 492.31  Positive charged surface: 269.526  Negative charged surface: 222.784  Volume: 229.125
  Hydrophobic surface: 218.451  Hydrophilic surface: 273.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.