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NCID-ZINC05822620

 MMsINC code: MMs02502551
Type: Neutral
Formula: C21H20ClN3O6
SMILES:   ClCC1c2c(N(C1)C(=O)c1[nH]c3c(cc(OC)c(OC)c3OC)c1)cc([N+](=O)[
O-])cc2
InChI:   InChI=1/C21H20ClN3O6/c1-29-17-7-11-6-15(23-18(11)20(31-3)19(17)30-2)21(26)24-10-12(9-22)14-5-4-13(25(27)28)8-16(14)24/h4-8,12,23H,9-10H2,1-3H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.859 g/mol  logS: -5.45678  SlogP: 4.0847  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0297553  Sterimol/B1: 2.84639  Sterimol/B2: 3.24057  Sterimol/B3: 3.46984
  Sterimol/B4: 8.65288  Sterimol/L: 18.3225 
 
 Surface and Volume Properties
  Accessible surface: 681.91  Positive charged surface: 413.533  Negative charged surface: 262.813  Volume: 382.5
  Hydrophobic surface: 483.988  Hydrophilic surface: 197.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.