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ENAMINE-ZINC02383787

 MMsINC code: MMs01250558
Type: Tautomer
Formula: C11H19N3O3
SMILES:   O=C1N(C)C(=O)N(CCCNCCO)C(=C1)C
InChI:   InChI=1/C11H19N3O3/c1-9-8-10(16)13(2)11(17)14(9)6-3-4-12-5-7-15/h8,12,15H,3-7H2,1-2H3

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Potential Energy
Epot(MMFF94)=6.37237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.291 g/mol  logS: -0.2734  SlogP: -0.2438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068965  Sterimol/B1: 2.23329  Sterimol/B2: 2.83811  Sterimol/B3: 3.58427
  Sterimol/B4: 7.24097  Sterimol/L: 14.9779 
 
 Surface and Volume Properties
  Accessible surface: 481.133  Positive charged surface: 365.036  Negative charged surface: 116.097  Volume: 235.875
  Hydrophobic surface: 343.283  Hydrophilic surface: 137.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01250557
ENAMINE-ZINC02383787