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ANALYTICONDISCOVERY-ZINC03838841

 MMsINC code: MMs00026218
Type: Neutral
Formula: C13H22N4O5
SMILES:   OC1C(NC(=O)CNC)C=C(CC1O)C(=O)NCCC(=O)N
InChI:   InChI=1/C13H22N4O5/c1-15-6-11(20)17-8-4-7(5-9(18)12(8)21)13(22)16-3-2-10(14)19/h4,8-9,12,15,18,21H,2-3,5-6H2,1H3,(H2,14,19)(H,16,22)(H,17,20)/t8-,9-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=47.7372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.342 g/mol  logS: -0.00419  SlogP: -3.2659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055103  Sterimol/B1: 2.22529  Sterimol/B2: 2.48154  Sterimol/B3: 4.31554
  Sterimol/B4: 8.07061  Sterimol/L: 18.0746 
 
 Surface and Volume Properties
  Accessible surface: 583.06  Positive charged surface: 445.28  Negative charged surface: 137.781  Volume: 288.25
  Hydrophobic surface: 275.802  Hydrophilic surface: 307.258
 
 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.