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CHEMBRIDGE-ZINC03957517

 MMsINC code: MMs00757845
Type: Neutral
Formula: C15H17N5O4
SMILES:   Oc1ccc(cc1[N+](=O)[O-])\C=N\NC(=O)c1[nH]nc(c1)C(C)(C)C
InChI:   InChI=1/C15H17N5O4/c1-15(2,3)13-7-10(17-18-13)14(22)19-16-8-9-4-5-12(21)11(6-9)20(23)24/h4-8,21H,1-3H3,(H,17,18)(H,19,22)/b16-8+

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Potential Energy
Epot(MMFF94)=96.9453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.332 g/mol  logS: -3.47409  SlogP: 2.0849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178237  Sterimol/B1: 2.19476  Sterimol/B2: 3.84623  Sterimol/B3: 4.88114
  Sterimol/B4: 4.88534  Sterimol/L: 19.5905 
 
 Surface and Volume Properties
  Accessible surface: 591.083  Positive charged surface: 329.269  Negative charged surface: 261.814  Volume: 296.875
  Hydrophobic surface: 286.568  Hydrophilic surface: 304.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.