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IBS-ZINC02230884

 MMsINC code: MMs01810301
Type: Neutral
Formula: C12H25N3O2
SMILES:   O=C(NCCCN(CCCCCC)C)\C=N\O
InChI:   InChI=1/C12H25N3O2/c1-3-4-5-6-9-15(2)10-7-8-13-12(16)11-14-17/h11,17H,3-10H2,1-2H3,(H,13,16)/b14-11+

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Potential Energy
Epot(MMFF94)=38.7031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.351 g/mol  logS: -1.78518  SlogP: 1.4648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271622  Sterimol/B1: 2.55376  Sterimol/B2: 3.37993  Sterimol/B3: 3.53418
  Sterimol/B4: 4.19838  Sterimol/L: 21.5391 
 
 Surface and Volume Properties
  Accessible surface: 563.458  Positive charged surface: 445.314  Negative charged surface: 118.144  Volume: 262.25
  Hydrophobic surface: 376.516  Hydrophilic surface: 186.942
 
 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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Ions/Tautomers related molecules


MMs01810302
IBS-ZINC02230884