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NCID-ZINC01653310

 MMsINC code: MMs02292347
Type: Neutral
Formula: C12H25N3O2
SMILES:   O=C(NC(C(C)C)C=O)C(NC)CCCCN
InChI:   InChI=1/C12H25N3O2/c1-9(2)11(8-16)15-12(17)10(14-3)6-4-5-7-13/h8-11,14H,4-7,13H2,1-3H3,(H,15,17)/t10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=44.9227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.351 g/mol  logS: -0.59002  SlogP: 0.0431  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0753198  Sterimol/B1: 2.28032  Sterimol/B2: 2.41201  Sterimol/B3: 4.72091
  Sterimol/B4: 7.69989  Sterimol/L: 15.8313 
 
 Surface and Volume Properties
  Accessible surface: 521.427  Positive charged surface: 417.864  Negative charged surface: 103.563  Volume: 262.25
  Hydrophobic surface: 337.245  Hydrophilic surface: 184.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02292348
NCID-ZINC01653310