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BACHEM-ZINC02575533

 MMsINC code: MMs00484535
Type: Ionized
Formula: C8H18N3O2+
SMILES:   O=C(N)C(NC(=O)C)CCCC[NH3+]
InChI:   InChI=1/C8H17N3O2/c1-6(12)11-7(8(10)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H2,10,13)(H,11,12)/p+1/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.97931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.251 g/mol  logS: -0.32131  SlogP: -1.6114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640691  Sterimol/B1: 2.25886  Sterimol/B2: 2.51695  Sterimol/B3: 3.61039
  Sterimol/B4: 7.62945  Sterimol/L: 12.4874 
 
 Surface and Volume Properties
  Accessible surface: 426.681  Positive charged surface: 329.909  Negative charged surface: 96.772  Volume: 194.125
  Hydrophobic surface: 204.851  Hydrophilic surface: 221.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00484534
BACHEM-ZINC02575533