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ANALYTICONDISCOVERY-ZINC03838821

 MMsINC code: MMs00026202
Type: Neutral
Formula: C13H22N4O5
SMILES:   OC1C(NC(=O)CNC)C=C(CC1O)C(=O)NC(C(=O)N)C
InChI:   InChI=1/C13H22N4O5/c1-6(12(14)21)16-13(22)7-3-8(11(20)9(18)4-7)17-10(19)5-15-2/h3,6,8-9,11,15,18,20H,4-5H2,1-2H3,(H2,14,21)(H,16,22)(H,17,19)/t6-,8-,9-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=65.3367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.342 g/mol  logS: -0.44948  SlogP: -3.2675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621748  Sterimol/B1: 2.45916  Sterimol/B2: 2.59922  Sterimol/B3: 4.33178
  Sterimol/B4: 7.7985  Sterimol/L: 17.1455 
 
 Surface and Volume Properties
  Accessible surface: 569.704  Positive charged surface: 418.17  Negative charged surface: 151.533  Volume: 287.375
  Hydrophobic surface: 260.975  Hydrophilic surface: 308.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.