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NCID-ZINC04919399

 MMsINC code: MMs02416282
Type: Neutral
Formula: C12H16N6O6
SMILES:   O1C(CO)C(O)C(O)C1n1c2nc(nc(NCC(O)=O)c2nc1)N
InChI:   InChI=1/C12H16N6O6/c13-12-16-9(14-1-5(20)21)6-10(17-12)18(3-15-6)11-8(23)7(22)4(2-19)24-11/h3-4,7-8,11,19,22-23H,1-2H2,(H,20,21)(H3,13,14,16,17)/t4-,7+,8-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.296 g/mol  logS: -1.35672  SlogP: -2.388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474055  Sterimol/B1: 2.94755  Sterimol/B2: 3.42304  Sterimol/B3: 3.76234
  Sterimol/B4: 6.93968  Sterimol/L: 17.0801 
 
 Surface and Volume Properties
  Accessible surface: 564.215  Positive charged surface: 423.361  Negative charged surface: 140.854  Volume: 278.625
  Hydrophobic surface: 173.868  Hydrophilic surface: 390.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02416283
NCID-ZINC04919399