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ENAMINE-ZINC02638537

 MMsINC code: MMs01267317
Type: Neutral
Formula: C21H20ClN5O5
SMILES:   Clc1cc([N+](=O)[O-])c(cc1)-c1oc(cc1)-c1nc2N(CCCC)C(=O)NC(=O)
c2n1CC
InChI:   InChI=1/C21H20ClN5O5/c1-3-5-10-26-19-17(20(28)24-21(26)29)25(4-2)18(23-19)16-9-8-15(32-16)13-7-6-12(22)11-14(13)27(30)31/h6-9,11H,3-5,10H2,1-2H3,(H,24,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.874 g/mol  logS: -8.33854  SlogP: 5.1279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654925  Sterimol/B1: 2.35144  Sterimol/B2: 3.15935  Sterimol/B3: 5.44878
  Sterimol/B4: 8.90024  Sterimol/L: 19.4263 
 
 Surface and Volume Properties
  Accessible surface: 711.752  Positive charged surface: 386.516  Negative charged surface: 325.236  Volume: 396.5
  Hydrophobic surface: 484.903  Hydrophilic surface: 226.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.