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SIAL-ZINC04762018

 MMsINC code: MMs03924819
Type: Neutral
Formula: C12H25N3O2
SMILES:   O=C(NC(C(CC)C)C(=O)N)C(N)CC(C)C
InChI:   InChI=1/C12H25N3O2/c1-5-8(4)10(11(14)16)15-12(17)9(13)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H2,14,16)(H,15,17)/t8-,9+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=57.5129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.351 g/mol  logS: -2.53842  SlogP: 0.376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127488  Sterimol/B1: 2.17615  Sterimol/B2: 2.83606  Sterimol/B3: 4.74543
  Sterimol/B4: 6.79422  Sterimol/L: 13.1241 
 
 Surface and Volume Properties
  Accessible surface: 500.497  Positive charged surface: 341.83  Negative charged surface: 158.667  Volume: 257.625
  Hydrophobic surface: 254.925  Hydrophilic surface: 245.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03924820
SIAL-ZINC04762018