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PUBCHEM-ZINC04556769

 MMsINC code: MMs03133632
Type: Neutral
Formula: C12H25N3O2
SMILES:   O=C(NC(CC(C)C)C(=O)N)C(N)CC(C)C
InChI:   InChI=1/C12H25N3O2/c1-7(2)5-9(13)12(17)15-10(11(14)16)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H2,14,16)(H,15,17)/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=55.3807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.351 g/mol  logS: -2.85187  SlogP: 0.376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134276  Sterimol/B1: 2.67092  Sterimol/B2: 2.84043  Sterimol/B3: 5.17967
  Sterimol/B4: 7.00529  Sterimol/L: 13.8123 
 
 Surface and Volume Properties
  Accessible surface: 500.113  Positive charged surface: 349.2  Negative charged surface: 150.913  Volume: 260.25
  Hydrophobic surface: 252.654  Hydrophilic surface: 247.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03133633
PUBCHEM-ZINC04556769