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PUBCHEM-ZINC05852674

 MMsINC code: MMs03417734
Type: Neutral
Formula: C13H15Cl2N3O4
SMILES:   Clc1cc2n(C3OC(CO)C(O)C3O)c(nc2cc1Cl)NC
InChI:   InChI=1/C13H15Cl2N3O4/c1-16-13-17-7-2-5(14)6(15)3-8(7)18(13)12-11(21)10(20)9(4-19)22-12/h2-3,9-12,19-21H,4H2,1H3,(H,16,17)/t9-,10+,11+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=95.9939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.186 g/mol  logS: -3.12996  SlogP: 1.0918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860614  Sterimol/B1: 3.19494  Sterimol/B2: 3.60385  Sterimol/B3: 4.0286
  Sterimol/B4: 9.20886  Sterimol/L: 12.4945 
 
 Surface and Volume Properties
  Accessible surface: 517.35  Positive charged surface: 317.808  Negative charged surface: 199.541  Volume: 280.625
  Hydrophobic surface: 351.555  Hydrophilic surface: 165.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03417735
PUBCHEM-ZINC05852674