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PUBCHEM-ZINC03923490

 MMsINC code: MMs03084665
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)=88.8404 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: 0.120277  Sterimol/B1: 3.6274  Sterimol/B2: 3.83654  Sterimol/B3: 4.87445
  Sterimol/B4: 8.37929  Sterimol/L: 12.7346 
 
 Surface and Volume Properties
  Accessible surface: 519.872  Positive charged surface: 314.245  Negative charged surface: 205.627  Volume: 281.875
  Hydrophobic surface: 343.228  Hydrophilic surface: 176.644
 
 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


MMs03084666
PUBCHEM-ZINC03923490