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SIAL-ZINC04762022

 MMsINC code: MMs03924821
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-/m1/s1

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Potential Energy
Epot(MMFF94)=57.0723 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: 0.16721  Sterimol/B1: 2.21948  Sterimol/B2: 3.03801  Sterimol/B3: 4.74016
  Sterimol/B4: 6.71789  Sterimol/L: 13.3041 
 
 Surface and Volume Properties
  Accessible surface: 501.312  Positive charged surface: 344.57  Negative charged surface: 156.741  Volume: 258.625
  Hydrophobic surface: 256.983  Hydrophilic surface: 244.329
 
 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


MMs03924822
SIAL-ZINC04762022