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NCID-ZINC01607040

 MMsINC code: MMs02258878
Type: Neutral
Formula: C8H18N3O3+
SMILES:   OC(=O)C(NC(=O)C([N+](N)(C)C)C)C
InChI:   InChI=1/C8H17N3O3/c1-5(8(13)14)10-7(12)6(2)11(3,4)9/h5-6H,9H2,1-4H3,(H-,10,12,13,14)/p+1/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=107.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.25 g/mol  logS: -0.2668  SlogP: -1.0857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106626  Sterimol/B1: 2.33014  Sterimol/B2: 3.03496  Sterimol/B3: 3.57223
  Sterimol/B4: 5.66474  Sterimol/L: 12.7192 
 
 Surface and Volume Properties
  Accessible surface: 409.914  Positive charged surface: 307.725  Negative charged surface: 102.19  Volume: 198.5
  Hydrophobic surface: 182.297  Hydrophilic surface: 227.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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


MMs02258879
NCID-ZINC01607040