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PUBCHEM-ZINC02173016

 MMsINC code: MMs02880933
Type: Neutral
Formula: C12H21N3O2
SMILES:   O=C1N(CCCC)C(=O)N(C=C1N)CCCC
InChI:   InChI=1/C12H21N3O2/c1-3-5-7-14-9-10(13)11(16)15(12(14)17)8-6-4-2/h9H,3-8,13H2,1-2H3

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Potential Energy
Epot(MMFF94)=15.2291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.319 g/mol  logS: -2.04638  SlogP: 1.6509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638486  Sterimol/B1: 2.17171  Sterimol/B2: 2.58447  Sterimol/B3: 3.98148
  Sterimol/B4: 7.47425  Sterimol/L: 15.4796 
 
 Surface and Volume Properties
  Accessible surface: 497.327  Positive charged surface: 370.2  Negative charged surface: 127.126  Volume: 243.375
  Hydrophobic surface: 337.909  Hydrophilic surface: 159.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.