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NCID-ZINC05607314

 MMsINC code: MMs02479972
Type: Neutral
Formula: C10H10Cl3N3O4
SMILES:   ClC(Cl)(Cl)C(O)C([N+](=O)[O-])N=Nc1ccc(OC)cc1
InChI:   InChI=1/C10H10Cl3N3O4/c1-20-7-4-2-6(3-5-7)14-15-9(16(18)19)8(17)10(11,12)13/h2-5,8-9,17H,1H3/b15-14+/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=89.2968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.566 g/mol  logS: -4.35086  SlogP: 3.5327  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107869  Sterimol/B1: 3.12359  Sterimol/B2: 4.50342  Sterimol/B3: 4.68753
  Sterimol/B4: 5.08662  Sterimol/L: 14.5968 
 
 Surface and Volume Properties
  Accessible surface: 503.968  Positive charged surface: 205.354  Negative charged surface: 298.614  Volume: 256.5
  Hydrophobic surface: 245.691  Hydrophilic surface: 258.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02479973
NCID-ZINC05607314