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PUBCHEM-ZINC05116388

 MMsINC code: MMs03204134
Type: Neutral
Formula: C8H12N4O3
SMILES:   O=C(N(C)C)Cn1c(cnc1[N+](=O)[O-])C
InChI:   InChI=1/C8H12N4O3/c1-6-4-9-8(12(14)15)11(6)5-7(13)10(2)3/h4H,5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.209 g/mol  logS: -1.65505  SlogP: 0.45432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176207  Sterimol/B1: 1.99116  Sterimol/B2: 3.20825  Sterimol/B3: 3.79662
  Sterimol/B4: 7.79089  Sterimol/L: 11.3129 
 
 Surface and Volume Properties
  Accessible surface: 405.504  Positive charged surface: 274.125  Negative charged surface: 131.379  Volume: 190.5
  Hydrophobic surface: 279.073  Hydrophilic surface: 126.431
 
 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.