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PUBCHEM-ZINC05510001

 MMsINC code: MMs03291631
Type: Neutral
Formula: C11H11ClN3O5P
SMILES:   ClC=1N(C)C(=O)N(P(Oc2ccc([N+](=O)[O-])cc2)(=O)C=1)C
InChI:   InChI=1/C11H11ClN3O5P/c1-13-10(12)7-21(19,14(2)11(13)16)20-9-5-3-8(4-6-9)15(17)18/h3-7H,1-2H3/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.652 g/mol  logS: -3.07106  SlogP: 2.2403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420835  Sterimol/B1: 3.06504  Sterimol/B2: 3.41211  Sterimol/B3: 3.76944
  Sterimol/B4: 6.45985  Sterimol/L: 14.696 
 
 Surface and Volume Properties
  Accessible surface: 493.496  Positive charged surface: 247.954  Negative charged surface: 245.542  Volume: 258.625
  Hydrophobic surface: 334.793  Hydrophilic surface: 158.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.