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PUBCHEM-ZINC04566840

 MMsINC code: MMs03135381
Type: Ionized
Formula: C12H15N4O6-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2c(nc1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C12H15N4O6/c1-14-9-6(10(20)15(2)12(14)21)16(4-13-9)11-8(19)7(18)5(3-17)22-11/h4-5,7-8,11,17-18H,3H2,1-2H3/q-1/t5-,7+,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.43383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.274 g/mol  logS: -0.32444  SlogP: -1.3299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117547  Sterimol/B1: 2.09721  Sterimol/B2: 4.31556  Sterimol/B3: 5.06485
  Sterimol/B4: 7.15761  Sterimol/L: 13.759 
 
 Surface and Volume Properties
  Accessible surface: 502.193  Positive charged surface: 359.657  Negative charged surface: 142.535  Volume: 260
  Hydrophobic surface: 291.058  Hydrophilic surface: 211.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03135380
PUBCHEM-ZINC04566840