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ENAMINE-ZINC03267990

 MMsINC code: MMs01340661
Type: Neutral
Formula: C12H22N4O2
SMILES:   O=C1NC(=O)N(CCCC)C(N)=C1NCC(C)C
InChI:   InChI=1/C12H22N4O2/c1-4-5-6-16-10(13)9(14-7-8(2)3)11(17)15-12(16)18/h8,14H,4-7,13H2,1-3H3,(H,15,17,18)

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Potential Energy
Epot(MMFF94)=22.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.334 g/mol  logS: -1.96062  SlogP: 0.7117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054535  Sterimol/B1: 2.31802  Sterimol/B2: 2.72515  Sterimol/B3: 4.22194
  Sterimol/B4: 6.33279  Sterimol/L: 15.9956 
 
 Surface and Volume Properties
  Accessible surface: 500.22  Positive charged surface: 367.742  Negative charged surface: 132.478  Volume: 254.75
  Hydrophobic surface: 287.767  Hydrophilic surface: 212.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: no related molecules available.