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ENAMINE-ZINC06882098

 MMsINC code: MMs01710672
Type: Neutral
Formula: C9H19N3O2
SMILES:   O=C(NC(=O)NC(C)C)CNC(C)C
InChI:   InChI=1/C9H19N3O2/c1-6(2)10-5-8(13)12-9(14)11-7(3)4/h6-7,10H,5H2,1-4H3,(H2,11,12,13,14)

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Potential Energy
Epot(MMFF94)=11.8374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.27 g/mol  logS: -1.06742  SlogP: 0.2186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370615  Sterimol/B1: 2.27492  Sterimol/B2: 2.56298  Sterimol/B3: 3.34843
  Sterimol/B4: 4.82195  Sterimol/L: 15.4319 
 
 Surface and Volume Properties
  Accessible surface: 462.019  Positive charged surface: 333.551  Negative charged surface: 128.468  Volume: 208.25
  Hydrophobic surface: 263.503  Hydrophilic surface: 198.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01710673
ENAMINE-ZINC06882098