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IBS-ZINC01786704

 MMsINC code: MMs01774841
Type: Neutral
Formula: C11H13N3O5
SMILES:   OC/C(/NC(=O)C)=C(\NO)/c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H13N3O5/c1-7(16)12-10(6-15)11(13-17)8-2-4-9(5-3-8)14(18)19/h2-5,13,15,17H,6H2,1H3,(H,12,16)/b11-10-

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Potential Energy
Epot(MMFF94)=133.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.241 g/mol  logS: -2.25773  SlogP: 0.3706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575865  Sterimol/B1: 2.38008  Sterimol/B2: 3.35093  Sterimol/B3: 4.41471
  Sterimol/B4: 4.83473  Sterimol/L: 14.9014 
 
 Surface and Volume Properties
  Accessible surface: 469.575  Positive charged surface: 258.772  Negative charged surface: 210.803  Volume: 227.875
  Hydrophobic surface: 233.97  Hydrophilic surface: 235.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.