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ENAMINE-ZINC06879606

 MMsINC code: MMs01708435
Type: Neutral
Formula: C11H20N3O3+
SMILES:   O1C(C[NH+](CC1C)CC(=O)N1CCNC1=O)C
InChI:   InChI=1/C11H19N3O3/c1-8-5-13(6-9(2)17-8)7-10(15)14-4-3-12-11(14)16/h8-9H,3-7H2,1-2H3,(H,12,16)/p+1/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=35.5288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.299 g/mol  logS: -0.85389  SlogP: -1.7697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109675  Sterimol/B1: 2.33016  Sterimol/B2: 2.5544  Sterimol/B3: 4.87472
  Sterimol/B4: 6.41067  Sterimol/L: 13.377 
 
 Surface and Volume Properties
  Accessible surface: 469.729  Positive charged surface: 374.146  Negative charged surface: 95.5837  Volume: 237.875
  Hydrophobic surface: 305.993  Hydrophilic surface: 163.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01708436
ENAMINE-ZINC06879606