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BACHEM-ZINC02560737

 MMsINC code: MMs00483859
Type: Ionized
Formula: C5H12N3O2+
SMILES:   O=C(N)C([NH3+])CCC(=O)N
InChI:   InChI=1/C5H11N3O2/c6-3(5(8)10)1-2-4(7)9/h3H,1-2,6H2,(H2,7,9)(H2,8,10)/p+1/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=5.64915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.17 g/mol  logS: 0.10168  SlogP: -2.6523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841494  Sterimol/B1: 2.60509  Sterimol/B2: 3.15089  Sterimol/B3: 3.16145
  Sterimol/B4: 4.10779  Sterimol/L: 11.0223 
 
 Surface and Volume Properties
  Accessible surface: 341.948  Positive charged surface: 257.567  Negative charged surface: 84.3814  Volume: 139.25
  Hydrophobic surface: 67.2761  Hydrophilic surface: 274.6719
 
 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:


MMs00483858
BACHEM-ZINC02560737