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NCID-ZINC05015054

 MMsINC code: MMs02428596
Type: Neutral
Formula: C15H21ClN6O4
SMILES:   Clc1nc2c(nc(nc2N2CCCCC2)N)n1C1OC(CO)C(O)C1O
InChI:   InChI=1/C15H21ClN6O4/c16-14-18-8-11(21-4-2-1-3-5-21)19-15(17)20-12(8)22(14)13-10(25)9(24)7(6-23)26-13/h7,9-10,13,23-25H,1-6H2,(H2,17,19,20)/t7-,9+,10-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.824 g/mol  logS: -3.58201  SlogP: -0.2408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697491  Sterimol/B1: 3.15549  Sterimol/B2: 3.89762  Sterimol/B3: 4.56888
  Sterimol/B4: 7.44212  Sterimol/L: 16.3834 
 
 Surface and Volume Properties
  Accessible surface: 602.52  Positive charged surface: 441.522  Negative charged surface: 160.998  Volume: 324.375
  Hydrophobic surface: 326.161  Hydrophilic surface: 276.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02428597
NCID-ZINC05015054