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SIAL-ZINC02384859

 MMsINC code: MMs03914215
Type: Neutral
Formula: C12H19N3O5
SMILES:   OC1CC(N(C1)C(=O)C1N(CCC1)C(=O)CN)C(O)=O
InChI:   InChI=1/C12H19N3O5/c13-5-10(17)14-3-1-2-8(14)11(18)15-6-7(16)4-9(15)12(19)20/h7-9,16H,1-6,13H2,(H,19,20)/t7-,8+,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.3 g/mol  logS: -0.11135  SlogP: -2.0175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208696  Sterimol/B1: 2.50844  Sterimol/B2: 3.28256  Sterimol/B3: 5.94057
  Sterimol/B4: 6.37207  Sterimol/L: 12.9738 
 
 Surface and Volume Properties
  Accessible surface: 492.284  Positive charged surface: 367.828  Negative charged surface: 124.455  Volume: 255
  Hydrophobic surface: 254.856  Hydrophilic surface: 237.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.