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IFLAB-ZINC05251523

 MMsINC code: MMs02083241
Type: Neutral
Formula: C12H15N3O6
SMILES:   O(C(OC)CNC(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1)C
InChI:   InChI=1/C12H15N3O6/c1-20-10(21-2)7-13-11(16)12(17)14-8-4-3-5-9(6-8)15(18)19/h3-6,10H,7H2,1-2H3,(H,13,16)(H,14,17)

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Potential Energy
Epot(MMFF94)=97.2373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.267 g/mol  logS: -2.71578  SlogP: 0.2684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482644  Sterimol/B1: 2.56377  Sterimol/B2: 4.01373  Sterimol/B3: 4.48174
  Sterimol/B4: 5.01383  Sterimol/L: 17.1864 
 
 Surface and Volume Properties
  Accessible surface: 531.673  Positive charged surface: 335.708  Negative charged surface: 195.965  Volume: 257.625
  Hydrophobic surface: 343.492  Hydrophilic surface: 188.181
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.