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BACHEM-ZINC02555105

 MMsINC code: MMs00483662
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-/m0/s1

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Potential Energy
Epot(MMFF94)=5.6499 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: 0.0841835  Sterimol/B1: 2.60459  Sterimol/B2: 3.15171  Sterimol/B3: 3.16212
  Sterimol/B4: 4.10696  Sterimol/L: 11.0214 
 
 Surface and Volume Properties
  Accessible surface: 339.197  Positive charged surface: 255.681  Negative charged surface: 83.5165  Volume: 139.125
  Hydrophobic surface: 67.1218  Hydrophilic surface: 272.0752
 
 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:


MMs00483661
BACHEM-ZINC02555105