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NCID-ZINC04773924

 MMsINC code: MMs02403579
Type: Neutral
Formula: C20H22ClN5O5
SMILES:   ClC(CN(CC)c1ccc(NC(=O)c2cc(N3CC3)c([N+](=O)[O-])cc2[N+](=O)[
O-])cc1)C
InChI:   InChI=1/C20H22ClN5O5/c1-3-23(12-13(2)21)15-6-4-14(5-7-15)22-20(27)16-10-18(24-8-9-24)19(26(30)31)11-17(16)25(28)29/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,22,27)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=231.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.879 g/mol  logS: -6.35869  SlogP: 4.4488  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0812444  Sterimol/B1: 2.54548  Sterimol/B2: 3.1919  Sterimol/B3: 5.61415
  Sterimol/B4: 7.30331  Sterimol/L: 18.6898 
 
 Surface and Volume Properties
  Accessible surface: 683.492  Positive charged surface: 338.906  Negative charged surface: 344.585  Volume: 388.875
  Hydrophobic surface: 410.436  Hydrophilic surface: 273.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.