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IBS-ZINC05454559

 MMsINC code: MMs01949700
Type: Ionized
Formula: C11H13N4O6-
SMILES:   O=C1N(C)C(=O)N(C)C(=O)C1=CNC(CC(=O)N)C(=O)[O-]
InChI:   InChI=1/C11H14N4O6/c1-14-8(17)5(9(18)15(2)11(14)21)4-13-6(10(19)20)3-7(12)16/h4,6,13H,3H2,1-2H3,(H2,12,16)(H,19,20)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=5.21868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.247 g/mol  logS: -0.78168  SlogP: -3.4958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149623  Sterimol/B1: 2.50793  Sterimol/B2: 4.34222  Sterimol/B3: 4.66296
  Sterimol/B4: 6.84335  Sterimol/L: 12.8395 
 
 Surface and Volume Properties
  Accessible surface: 488.226  Positive charged surface: 302.074  Negative charged surface: 186.151  Volume: 247
  Hydrophobic surface: 215.171  Hydrophilic surface: 273.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs01949699
IBS-ZINC05454559