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ANALYTICONDISCOVERY-ZINC03838829

 MMsINC code: MMs00026208
Type: Neutral
Formula: C12H20N4O5
SMILES:   OC1C(NC(=O)CNC)C=C(CC1O)C(=O)NCC(=O)N
InChI:   InChI=1/C12H20N4O5/c1-14-5-10(19)16-7-2-6(3-8(17)11(7)20)12(21)15-4-9(13)18/h2,7-8,11,14,17,20H,3-5H2,1H3,(H2,13,18)(H,15,21)(H,16,19)/t7-,8-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=61.1271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.315 g/mol  logS: -0.12227  SlogP: -3.656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645943  Sterimol/B1: 2.19359  Sterimol/B2: 2.49266  Sterimol/B3: 4.30459
  Sterimol/B4: 7.7381  Sterimol/L: 17.0046 
 
 Surface and Volume Properties
  Accessible surface: 553.105  Positive charged surface: 416.474  Negative charged surface: 136.631  Volume: 270.75
  Hydrophobic surface: 238.848  Hydrophilic surface: 314.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.