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NCID-ZINC05159366

MMsINC code: MMs02444954

Type: Neutral
Formula: C13H13ClN4O5
SMILES:   Clc1nc(Nc2cc(OC)c(OC)c(OC)c2)c([N+](=O)[O-])cn1
InChI:   InChI=1/C13H13ClN4O5/c1-21-9-4-7(5-10(22-2)11(9)23-3)16-12-8(18(19)20)6-15-13(14)17-12/h4-6H,1-3H3,(H,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.723 g/mol  logS: -4.49672  SlogP: 2.8076  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0456627  Sterimol/B1: 2.05244  Sterimol/B2: 2.92011  Sterimol/B3: 3.8994
  Sterimol/B4: 9.20437  Sterimol/L: 14.3412 
 
 Surface and Volume Properties
  Accessible surface: 527.106  Positive charged surface: 341.543  Negative charged surface: 185.564  Volume: 278.75
  Hydrophobic surface: 386.26  Hydrophilic surface: 140.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.