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PUBCHEM-ZINC03606287

 MMsINC code: MMs03020331
Type: Neutral
Formula: C9H21N3O3
SMILES:   OC(NO)C(NC(=O)C(N)CC(C)C)C
InChI:   InChI=1/C9H21N3O3/c1-5(2)4-7(10)9(14)11-6(3)8(13)12-15/h5-8,12-13,15H,4,10H2,1-3H3,(H,11,14)/t6-,7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=61.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.285 g/mol  logS: -0.51404  SlogP: -0.8383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919516  Sterimol/B1: 2.43846  Sterimol/B2: 2.54859  Sterimol/B3: 4.22075
  Sterimol/B4: 5.68963  Sterimol/L: 14.2686 
 
 Surface and Volume Properties
  Accessible surface: 458.681  Positive charged surface: 311.958  Negative charged surface: 146.723  Volume: 220.625
  Hydrophobic surface: 194.435  Hydrophilic surface: 264.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03020332
PUBCHEM-ZINC03606287