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ENAMINE-ZINC02633258

 MMsINC code: MMs01263765
Type: Ionized
Formula: C8H16N3O2+
SMILES:   O=C(N)C1[NH+](CCC1)CCC(=O)N
InChI:   InChI=1/C8H15N3O2/c9-7(12)3-5-11-4-1-2-6(11)8(10)13/h6H,1-5H2,(H2,9,12)(H2,10,13)/p+1/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.85321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.235 g/mol  logS: -0.45546  SlogP: -2.6056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116416  Sterimol/B1: 2.48726  Sterimol/B2: 3.17573  Sterimol/B3: 3.51933
  Sterimol/B4: 6.00855  Sterimol/L: 11.874 
 
 Surface and Volume Properties
  Accessible surface: 399.623  Positive charged surface: 303.713  Negative charged surface: 95.9098  Volume: 183.25
  Hydrophobic surface: 178.262  Hydrophilic surface: 221.361
 
 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:


MMs01263764
ENAMINE-ZINC02633258