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BACHEM-ZINC02047540

 MMsINC code: MMs00482707
Type: Ionized
Formula: C5H13N2O+
SMILES:   O=C(N)C([NH3+])CCC
InChI:   InChI=1/C5H12N2O/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H2,7,8)/p+1/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.172 g/mol  logS: -0.58027  SlogP: -1.1177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116105  Sterimol/B1: 2.6041  Sterimol/B2: 2.9875  Sterimol/B3: 3.12412
  Sterimol/B4: 4.29713  Sterimol/L: 10.0489 
 
 Surface and Volume Properties
  Accessible surface: 315.268  Positive charged surface: 246.395  Negative charged surface: 68.8736  Volume: 129.625
  Hydrophobic surface: 131.691  Hydrophilic surface: 183.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00482706
BACHEM-ZINC02047540