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NCID-ZINC01631296

 MMsINC code: MMs02276286
Type: Neutral
Formula: C11H11Cl2N3O5
SMILES:   ClCCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)CCCl
InChI:   InChI=1/C11H11Cl2N3O5/c12-1-3-14(4-2-13)11(17)8-5-9(15(18)19)7-10(6-8)16(20)21/h5-7H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.131 g/mol  logS: -4.53604  SlogP: 2.4228  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0682512  Sterimol/B1: 2.93482  Sterimol/B2: 3.53169  Sterimol/B3: 4.91536
  Sterimol/B4: 6.15972  Sterimol/L: 14.1773 
 
 Surface and Volume Properties
  Accessible surface: 493.419  Positive charged surface: 162.689  Negative charged surface: 330.73  Volume: 258.75
  Hydrophobic surface: 183.751  Hydrophilic surface: 309.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.