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NCID-ZINC05707349

 MMsINC code: MMs02488201
Type: Neutral
Formula: C17H24N4O9
SMILES:   O1C(CO)C(O)C(O)CC1N1C=Nc2n(cnc2C1=O)C1OC(CO)C(O)C(O)C1
InChI:   InChI=1/C17H24N4O9/c22-3-9-14(26)7(24)1-11(29-9)20-5-18-13-16(20)19-6-21(17(13)28)12-2-8(25)15(27)10(4-23)30-12/h5-12,14-15,22-27H,1-4H2/t7-,8-,9-,10-,11+,12-,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.398 g/mol  logS: -0.47687  SlogP: -3.0751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832575  Sterimol/B1: 2.54029  Sterimol/B2: 3.00702  Sterimol/B3: 5.16872
  Sterimol/B4: 7.34905  Sterimol/L: 16.3688 
 
 Surface and Volume Properties
  Accessible surface: 624.689  Positive charged surface: 486.93  Negative charged surface: 137.759  Volume: 356
  Hydrophobic surface: 299.027  Hydrophilic surface: 325.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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: no related molecules available.