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NCID-ZINC05105300

 MMsINC code: MMs02441626
Type: Neutral
Formula: C13H17ClN4O4
SMILES:   Clc1nc(N(C)C)c2ncn(c2c1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C13H17ClN4O4/c1-17(2)12-9-6(3-8(14)16-12)18(5-15-9)13-11(21)10(20)7(4-19)22-13/h3,5,7,10-11,13,19-21H,4H2,1-2H3/t7-,10+,11-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.756 g/mol  logS: -1.28926  SlogP: -0.1423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732782  Sterimol/B1: 3.24279  Sterimol/B2: 3.70738  Sterimol/B3: 3.98231
  Sterimol/B4: 6.24269  Sterimol/L: 15.1422 
 
 Surface and Volume Properties
  Accessible surface: 538.134  Positive charged surface: 383.65  Negative charged surface: 154.485  Volume: 280
  Hydrophobic surface: 362.449  Hydrophilic surface: 175.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02441627
NCID-ZINC05105300