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NCID-ZINC04156173

 MMsINC code: MMs02382948
Type: Neutral
Formula: C11H13N3O4
SMILES:   O1CCN(CC1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H13N3O4/c15-11(13-5-7-18-8-6-13)12-9-1-3-10(4-2-9)14(16)17/h1-4H,5-8H2,(H,12,15)

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Potential Energy
Epot(MMFF94)=72.4449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.242 g/mol  logS: -2.40391  SlogP: 1.4589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314394  Sterimol/B1: 2.48518  Sterimol/B2: 3.04961  Sterimol/B3: 3.18522
  Sterimol/B4: 5.09009  Sterimol/L: 14.7258 
 
 Surface and Volume Properties
  Accessible surface: 450.584  Positive charged surface: 279.248  Negative charged surface: 171.336  Volume: 218.875
  Hydrophobic surface: 322.603  Hydrophilic surface: 127.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.