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PUBCHEM-ZINC01636819

 MMsINC code: MMs02817210
Type: Neutral
Formula: C10H14Cl2N4O4
SMILES:   ClCCN(CCCl)C(OCc1ncc([N+](=O)[O-])n1C)=O
InChI:   InChI=1/C10H14Cl2N4O4/c1-14-8(13-6-9(14)16(18)19)7-20-10(17)15(4-2-11)5-3-12/h6H,2-5,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.152 g/mol  logS: -2.46394  SlogP: 2.3701  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10802  Sterimol/B1: 2.45365  Sterimol/B2: 2.77354  Sterimol/B3: 4.73437
  Sterimol/B4: 7.49139  Sterimol/L: 15.9044 
 
 Surface and Volume Properties
  Accessible surface: 539.332  Positive charged surface: 276.71  Negative charged surface: 262.622  Volume: 266.375
  Hydrophobic surface: 270.553  Hydrophilic surface: 268.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.