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PUBCHEM-ZINC05131925

 MMsINC code: MMs03206855
Type: Neutral
Formula: C9H14Cl3N3O4
SMILES:   ClCC(NC(=O)C(N)CCl)C(=O)NC(C(O)=O)CCl
InChI:   InChI=1/C9H14Cl3N3O4/c10-1-4(13)7(16)14-5(2-11)8(17)15-6(3-12)9(18)19/h4-6H,1-3,13H2,(H,14,16)(H,15,17)(H,18,19)/t4-,5+,6+/m1/s1

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Potential Energy
Epot(MMFF94)=79.7527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.587 g/mol  logS: -1.91872  SlogP: -0.9157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0655783  Sterimol/B1: 2.74011  Sterimol/B2: 4.43968  Sterimol/B3: 4.5917
  Sterimol/B4: 5.06902  Sterimol/L: 15.777 
 
 Surface and Volume Properties
  Accessible surface: 517.428  Positive charged surface: 258.566  Negative charged surface: 258.862  Volume: 261.375
  Hydrophobic surface: 148.175  Hydrophilic surface: 369.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03206856
PUBCHEM-ZINC05131925