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SIAL-ZINC04762766

 MMsINC code: MMs03924849
Type: Neutral
Formula: C12H25N3O2
SMILES:   O=C(NC(CCCC)C(=O)N)C(N)CCCC
InChI:   InChI=1/C12H25N3O2/c1-3-5-7-9(13)12(17)15-10(11(14)16)8-6-4-2/h9-10H,3-8,13H2,1-2H3,(H2,14,16)(H,15,17)/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=39.1351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.351 g/mol  logS: -2.85187  SlogP: 0.6642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580632  Sterimol/B1: 2.57317  Sterimol/B2: 3.52648  Sterimol/B3: 4.72985
  Sterimol/B4: 6.35114  Sterimol/L: 13.7458 
 
 Surface and Volume Properties
  Accessible surface: 528.549  Positive charged surface: 387.072  Negative charged surface: 141.477  Volume: 259.875
  Hydrophobic surface: 302.179  Hydrophilic surface: 226.37
 
 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


MMs03924850
SIAL-ZINC04762766