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CHEMSTAR-ZINC03151018

MMsINC code: MMs01084347

Type: Neutral
Formula: C13H8ClN3O5
SMILES:   Clc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChI:   InChI=1/C13H8ClN3O5/c14-9-1-3-10(4-2-9)15-13(18)8-5-11(16(19)20)7-12(6-8)17(21)22/h1-7H,(H,15,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.9075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.676 g/mol  logS: -5.66962  SlogP: 3.4087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171735  Sterimol/B1: 2.097  Sterimol/B2: 3.25442  Sterimol/B3: 4.20847
  Sterimol/B4: 6.29826  Sterimol/L: 16.3989 
 
 Surface and Volume Properties
  Accessible surface: 503.763  Positive charged surface: 155.199  Negative charged surface: 348.564  Volume: 252.625
  Hydrophobic surface: 304.323  Hydrophilic surface: 199.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.