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APOLLO-ZINC04277453

 MMsINC code: MMs00057694
Type: Neutral
Formula: C9H6Cl3N3O3
SMILES:   ClC(NC(=O)Nc1ccc([N+](=O)[O-])cc1)=C(Cl)Cl
InChI:   InChI=1/C9H6Cl3N3O3/c10-7(11)8(12)14-9(16)13-5-1-3-6(4-2-5)15(17)18/h1-4H,(H2,13,14,16)

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Potential Energy
Epot(MMFF94)=66.9058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.524 g/mol  logS: -5.2631  SlogP: 3.7771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146953  Sterimol/B1: 2.20552  Sterimol/B2: 3.3492  Sterimol/B3: 3.3605
  Sterimol/B4: 4.74794  Sterimol/L: 15.9193 
 
 Surface and Volume Properties
  Accessible surface: 470.516  Positive charged surface: 138.074  Negative charged surface: 332.441  Volume: 227.125
  Hydrophobic surface: 323.167  Hydrophilic surface: 147.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.