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NCID-ZINC05607316

 MMsINC code: MMs02479977
Type: Ionized
Formula: C10H9Cl3N3O4-
SMILES:   ClC(Cl)(Cl)C([O-])C([N+](=O)[O-])N=Nc1ccc(OC)cc1
InChI:   InChI=1/C10H9Cl3N3O4/c1-20-7-4-2-6(3-5-7)14-15-9(16(18)19)8(17)10(11,12)13/h2-5,8-9H,1H3/q-1/b15-14+/t8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.558 g/mol  logS: -4.42238  SlogP: 3.9709  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0678535  Sterimol/B1: 3.48157  Sterimol/B2: 3.82417  Sterimol/B3: 4.55763
  Sterimol/B4: 4.64401  Sterimol/L: 14.9506 
 
 Surface and Volume Properties
  Accessible surface: 512.646  Positive charged surface: 180.307  Negative charged surface: 332.339  Volume: 260
  Hydrophobic surface: 248.746  Hydrophilic surface: 263.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 1  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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Parent related molecule:


MMs02479976
NCID-ZINC05607316