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NCID-ZINC01678585

 MMsINC code: MMs02313316
Type: Ionized
Formula: C6H16N3O2+
SMILES:   OCC([NH3+])C(=O)NNC(C)C
InChI:   InChI=1/C6H15N3O2/c1-4(2)8-9-6(11)5(7)3-10/h4-5,8,10H,3,7H2,1-2H3,(H,9,11)/p+1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=30.7771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.213 g/mol  logS: 0.42075  SlogP: -2.3816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106923  Sterimol/B1: 2.4152  Sterimol/B2: 2.52676  Sterimol/B3: 3.94487
  Sterimol/B4: 4.21226  Sterimol/L: 11.5096 
 
 Surface and Volume Properties
  Accessible surface: 370.958  Positive charged surface: 288.432  Negative charged surface: 82.5258  Volume: 164.5
  Hydrophobic surface: 166.154  Hydrophilic surface: 204.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs02313315
NCID-ZINC01678585