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ASINEX-ZINC04421230

 MMsINC code: MMs00335192
Type: Neutral
Formula: C12H16N2O7
SMILES:   O1C(C(O)CO)C(O)C(O)C1Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H16N2O7/c15-5-8(16)11-9(17)10(18)12(21-11)13-6-2-1-3-7(4-6)14(19)20/h1-4,8-13,15-18H,5H2/t8-,9+,10-,11+,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.267 g/mol  logS: -1.33362  SlogP: -1.1934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110079  Sterimol/B1: 2.23349  Sterimol/B2: 3.2686  Sterimol/B3: 5.08472
  Sterimol/B4: 6.13673  Sterimol/L: 14.818 
 
 Surface and Volume Properties
  Accessible surface: 509.421  Positive charged surface: 312.225  Negative charged surface: 197.197  Volume: 249.75
  Hydrophobic surface: 259.844  Hydrophilic surface: 249.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.