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NCID-ZINC05765625

 MMsINC code: MMs02496547
Type: Neutral
Formula: C14H14ClN5O5
SMILES:   ClCC=1N=C2N(C=Nc3n(cnc23)C2OC(CO)C(O)C2O)C(=O)C=1
InChI:   InChI=1/C14H14ClN5O5/c15-2-6-1-8(22)19-5-17-12-9(13(19)18-6)16-4-20(12)14-11(24)10(23)7(3-21)25-14/h1,4-5,7,10-11,14,21,23-24H,2-3H2/t7-,10+,11+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.749 g/mol  logS: -2.47631  SlogP: -1.025  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0578242  Sterimol/B1: 3.40274  Sterimol/B2: 4.03875  Sterimol/B3: 4.25396
  Sterimol/B4: 4.79138  Sterimol/L: 16.2777 
 
 Surface and Volume Properties
  Accessible surface: 562.976  Positive charged surface: 364.641  Negative charged surface: 198.335  Volume: 294.5
  Hydrophobic surface: 240.635  Hydrophilic surface: 322.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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


MMs02496548
NCID-ZINC05765625