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ENAMINE-ZINC02643804

 MMsINC code: MMs01270661
Type: Neutral
Formula: C9H17N3O3
SMILES:   OC1CC(N(C1)C(=O)NCCC)C(=O)N
InChI:   InChI=1/C9H17N3O3/c1-2-3-11-9(15)12-5-6(13)4-7(12)8(10)14/h6-7,13H,2-5H2,1H3,(H2,10,14)(H,11,15)/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=14.8881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.253 g/mol  logS: -0.45395  SlogP: -0.9735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547317  Sterimol/B1: 2.95161  Sterimol/B2: 3.24837  Sterimol/B3: 4.50355
  Sterimol/B4: 5.23504  Sterimol/L: 13.0501 
 
 Surface and Volume Properties
  Accessible surface: 442.637  Positive charged surface: 330.328  Negative charged surface: 112.309  Volume: 206.875
  Hydrophobic surface: 238.984  Hydrophilic surface: 203.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.