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IBS-ZINC01730677

 MMsINC code: MMs01771894
Type: Neutral
Formula: C11H11N3O8
SMILES:   Oc1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])CC(NC(=O)C)C(O)=O
InChI:   InChI=1/C11H11N3O8/c1-5(15)12-7(11(17)18)2-6-3-8(13(19)20)10(16)9(4-6)14(21)22/h3-4,7,16H,2H2,1H3,(H,12,15)(H,17,18)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=91.1009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.222 g/mol  logS: -2.81419  SlogP: 0.34037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161686  Sterimol/B1: 2.13645  Sterimol/B2: 2.7018  Sterimol/B3: 4.76409
  Sterimol/B4: 7.50362  Sterimol/L: 12.2924 
 
 Surface and Volume Properties
  Accessible surface: 491.894  Positive charged surface: 217.932  Negative charged surface: 273.962  Volume: 243.875
  Hydrophobic surface: 180.576  Hydrophilic surface: 311.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01771895
IBS-ZINC01730677