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PUBCHEM-ZINC05115860

 MMsINC code: MMs03203642
Type: Neutral
Formula: C7H11N3O3
SMILES:   OC(Cc1n(C)c([N+](=O)[O-])nc1)C
InChI:   InChI=1/C7H11N3O3/c1-5(11)3-6-4-8-7(9(6)2)10(12)13/h4-5,11H,3H2,1-2H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.183 g/mol  logS: -1.5877  SlogP: 0.61077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112361  Sterimol/B1: 2.93161  Sterimol/B2: 3.27451  Sterimol/B3: 3.42862
  Sterimol/B4: 4.48141  Sterimol/L: 11.9809 
 
 Surface and Volume Properties
  Accessible surface: 367.239  Positive charged surface: 244.304  Negative charged surface: 122.936  Volume: 166
  Hydrophobic surface: 196.23  Hydrophilic surface: 171.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.