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ACROSORGANICS-ZINC02584606

 MMsINC code: MMs00014886
Type: Neutral
Formula: C9H19N3O2
SMILES:   O=C(NC)C(NC(=O)C)CCCCN
InChI:   InChI=1/C9H19N3O2/c1-7(13)12-8(9(14)11-2)5-3-4-6-10/h8H,3-6,10H2,1-2H3,(H,11,14)(H,12,13)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=32.7396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.27 g/mol  logS: -0.23971  SlogP: -0.6339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837204  Sterimol/B1: 1.969  Sterimol/B2: 2.9059  Sterimol/B3: 3.43453
  Sterimol/B4: 8.37155  Sterimol/L: 13.583 
 
 Surface and Volume Properties
  Accessible surface: 452.917  Positive charged surface: 366.785  Negative charged surface: 86.1329  Volume: 207.75
  Hydrophobic surface: 305.011  Hydrophilic surface: 147.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00014887
ACROSORGANICS-ZINC02584606