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BACHEM-ZINC02510045

 MMsINC code: MMs00483247
Type: Ionized
Formula: C8H14N3O2+
SMILES:   O(C(=O)C(N)Cc1[nH+]c[nH]c1)CC
InChI:   InChI=1/C8H13N3O2/c1-2-13-8(12)7(9)3-6-4-10-5-11-6/h4-5,7H,2-3,9H2,1H3,(H,10,11)/p+1/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.219 g/mol  logS: -0.5794  SlogP: -0.73833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500944  Sterimol/B1: 2.61382  Sterimol/B2: 2.62486  Sterimol/B3: 3.36662
  Sterimol/B4: 5.69539  Sterimol/L: 13.1888 
 
 Surface and Volume Properties
  Accessible surface: 415.795  Positive charged surface: 353.733  Negative charged surface: 62.0614  Volume: 182.125
  Hydrophobic surface: 198.788  Hydrophilic surface: 217.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs00483246
BACHEM-ZINC02510045