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AURORAFEINCHEMIE-ZINC03957761

 MMsINC code: MMs00459137
Type: Neutral
Formula: C11H16N3O3P
SMILES:   P(OCC)(OCC)(=O)C(N=[N+]=[N-])c1ccccc1
InChI:   InChI=1/C11H16N3O3P/c1-3-16-18(15,17-4-2)11(13-14-12)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=57.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.241 g/mol  logS: -2.08055  SlogP: 3.2869  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127286  Sterimol/B1: 2.24493  Sterimol/B2: 3.42224  Sterimol/B3: 4.01164
  Sterimol/B4: 9.69337  Sterimol/L: 13.787 
 
 Surface and Volume Properties
  Accessible surface: 513.438  Positive charged surface: 294.191  Negative charged surface: 219.248  Volume: 248.5
  Hydrophobic surface: 360.533  Hydrophilic surface: 152.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.