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PUBCHEM-ZINC06251455

 MMsINC code: MMs03638925
Type: Neutral
Formula: C13H13Cl2N4O6+
SMILES:   ClC(Cl)C(=O)NC(C(O)c1ccc([N+](=O)[O-])cc1)CO\C(\O)=C/[N+]#N
InChI:   InChI=1/C13H12Cl2N4O6/c14-12(15)13(22)18-9(6-25-10(20)5-17-16)11(21)7-1-3-8(4-2-7)19(23)24/h1-5,9,11-12,21H,6H2,(H-,18,20,22)/p+1/b10-5+/t9-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.175 g/mol  logS: -3.56456  SlogP: 2.65868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941599  Sterimol/B1: 2.36771  Sterimol/B2: 2.64153  Sterimol/B3: 4.56784
  Sterimol/B4: 8.02161  Sterimol/L: 17.6408 
 
 Surface and Volume Properties
  Accessible surface: 586.334  Positive charged surface: 204.446  Negative charged surface: 381.889  Volume: 310.125
  Hydrophobic surface: 229.157  Hydrophilic surface: 357.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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: no related molecules available.