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IFLAB-ZINC05251396

 MMsINC code: MMs02083104
Type: Neutral
Formula: C10H11N3O5
SMILES:   OCCNC(=O)C(=O)Nc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C10H11N3O5/c14-6-5-11-9(15)10(16)12-7-3-1-2-4-8(7)13(17)18/h1-4,14H,5-6H2,(H,11,15)(H,12,16)

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Potential Energy
Epot(MMFF94)=79.4331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.214 g/mol  logS: -2.34723  SlogP: -0.3582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032435  Sterimol/B1: 2.54641  Sterimol/B2: 2.69567  Sterimol/B3: 3.51755
  Sterimol/B4: 6.63194  Sterimol/L: 14.5928 
 
 Surface and Volume Properties
  Accessible surface: 455.069  Positive charged surface: 258.731  Negative charged surface: 196.338  Volume: 213.5
  Hydrophobic surface: 247.647  Hydrophilic surface: 207.422
 
 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: 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.