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NCID-ZINC05923094

 MMsINC code: MMs02511450
Type: Neutral
Formula: C12H19N3O6
SMILES:   O1C(CO)C(N2C=CC(=NC2=O)N)C(O)C1C(OC)OC
InChI:   InChI=1/C12H19N3O6/c1-19-11(20-2)10-9(17)8(6(5-16)21-10)15-4-3-7(13)14-12(15)18/h3-4,6,8-11,16-17H,5H2,1-2H3,(H2,13,14,18)/t6-,8+,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.299 g/mol  logS: -0.56023  SlogP: -1.599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148147  Sterimol/B1: 2.61549  Sterimol/B2: 4.83532  Sterimol/B3: 5.03998
  Sterimol/B4: 5.61842  Sterimol/L: 13.9477 
 
 Surface and Volume Properties
  Accessible surface: 506.484  Positive charged surface: 383.686  Negative charged surface: 122.797  Volume: 263.875
  Hydrophobic surface: 265.772  Hydrophilic surface: 240.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.