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PUBCHEM-ZINC03160246

 MMsINC code: MMs03003241
Type: Neutral
Formula: C10H5N3O5
SMILES:   o1c(nnc1-c1occc1)-c1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H5N3O5/c14-13(15)8-4-3-7(17-8)10-12-11-9(18-10)6-2-1-5-16-6/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.166 g/mol  logS: -6.27396  SlogP: 2.4978  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.92339e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09836  Sterimol/B3: 4.28438
  Sterimol/B4: 4.49083  Sterimol/L: 15.565 
 
 Surface and Volume Properties
  Accessible surface: 437.517  Positive charged surface: 161.523  Negative charged surface: 275.994  Volume: 196.25
  Hydrophobic surface: 234.881  Hydrophilic surface: 202.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.