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PUBCHEM-ZINC05113612

 MMsINC code: MMs03201817
Type: Ionized
Formula: C6H14N3O3+
SMILES:   OCCNC(=O)CC([NH3+])C(=O)N
InChI:   InChI=1/C6H13N3O3/c7-4(6(8)12)3-5(11)9-1-2-10/h4,10H,1-3,7H2,(H2,8,12)(H,9,11)/p+1/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-1.26065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.196 g/mol  logS: 0.61198  SlogP: -3.4192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658441  Sterimol/B1: 2.52262  Sterimol/B2: 3.18223  Sterimol/B3: 3.66588
  Sterimol/B4: 4.08522  Sterimol/L: 12.0891 
 
 Surface and Volume Properties
  Accessible surface: 387.275  Positive charged surface: 308.669  Negative charged surface: 78.6061  Volume: 165.25
  Hydrophobic surface: 142.273  Hydrophilic surface: 245.002
 
 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:


MMs03201816
PUBCHEM-ZINC05113612