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AURORAFEINCHEMIE-ZINC03258516

 MMsINC code: MMs00455806
Type: Neutral
Formula: C13H16N4O6
SMILES:   O(C(C(=O)Nc1cc([N+](=O)[O-])ccc1)C)C(=O)C(NC(=O)N)C
InChI:   InChI=1/C13H16N4O6/c1-7(15-13(14)20)12(19)23-8(2)11(18)16-9-4-3-5-10(6-9)17(21)22/h3-8H,1-2H3,(H,16,18)(H3,14,15,20)/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=53.3466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.293 g/mol  logS: -3.55957  SlogP: 0.5218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809249  Sterimol/B1: 2.64157  Sterimol/B2: 4.03405  Sterimol/B3: 4.32776
  Sterimol/B4: 6.1093  Sterimol/L: 18.3819 
 
 Surface and Volume Properties
  Accessible surface: 566.075  Positive charged surface: 309.751  Negative charged surface: 256.324  Volume: 278.875
  Hydrophobic surface: 256.903  Hydrophilic surface: 309.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.