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IBS-ZINC04285065

 MMsINC code: MMs01882876
Type: Ionized
Formula: C11H11N3O7-2
SMILES:   O=C1N(C)C(=O)N(C)C(=O)C1=CNC(CC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C11H13N3O7/c1-13-8(17)5(9(18)14(2)11(13)21)4-12-6(10(19)20)3-7(15)16/h4,6,12H,3H2,1-2H3,(H,15,16)(H,19,20)/p-2/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=25.4169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.223 g/mol  logS: -0.75941  SlogP: -4.2312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675102  Sterimol/B1: 2.47579  Sterimol/B2: 3.41371  Sterimol/B3: 4.35866
  Sterimol/B4: 6.94222  Sterimol/L: 12.9305 
 
 Surface and Volume Properties
  Accessible surface: 480.045  Positive charged surface: 272.202  Negative charged surface: 207.844  Volume: 240.125
  Hydrophobic surface: 208.787  Hydrophilic surface: 271.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 4  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: 0
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Parent related molecule:


MMs01882875
IBS-ZINC04285065