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PUBCHEM-ZINC05384113

MMsINC code: MMs03253968

Type: Neutral
Formula: C10H13N3O4
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)CC(C)C
InChI:   InChI=1/C10H13N3O4/c1-7(2)5-9(14)12-11-6-8-3-4-10(17-8)13(15)16/h3-4,6-7H,5H2,1-2H3,(H,12,14)/b11-6+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.0631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.231 g/mol  logS: -3.86288  SlogP: 1.684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022563  Sterimol/B1: 2.32632  Sterimol/B2: 3.67072  Sterimol/B3: 3.80304
  Sterimol/B4: 5.06796  Sterimol/L: 16.2007 
 
 Surface and Volume Properties
  Accessible surface: 478.75  Positive charged surface: 268.863  Negative charged surface: 209.888  Volume: 217.5
  Hydrophobic surface: 247.011  Hydrophilic surface: 231.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.