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CHEMBRIDGE-ZINC03912558

 MMsINC code: MMs00757638
Type: Neutral
Formula: C12H13N5O3
SMILES:   O(CC)c1ccccc1Nc1ncnc(N)c1[N+](=O)[O-]
InChI:   InChI=1/C12H13N5O3/c1-2-20-9-6-4-3-5-8(9)16-12-10(17(18)19)11(13)14-7-15-12/h3-7H,2H2,1H3,(H3,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.268 g/mol  logS: -3.41928  SlogP: 2.1093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360119  Sterimol/B1: 2.11499  Sterimol/B2: 2.55447  Sterimol/B3: 3.99546
  Sterimol/B4: 8.345  Sterimol/L: 13.6374 
 
 Surface and Volume Properties
  Accessible surface: 494.232  Positive charged surface: 302.995  Negative charged surface: 191.238  Volume: 241.875
  Hydrophobic surface: 261.991  Hydrophilic surface: 232.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.