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PUBCHEM-ZINC05829400

 MMsINC code: MMs03404550
Type: Ionized
Formula: C4H11N2O2+
SMILES:   O=C([O-])C([NH3+])CC[NH3+]
InChI:   InChI=1/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/p+1/t3-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.8682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.144 g/mol  logS: 0.61746  SlogP: -4.0212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129057  Sterimol/B1: 2.57461  Sterimol/B2: 3.18679  Sterimol/B3: 3.66067
  Sterimol/B4: 3.75121  Sterimol/L: 9.73718 
 
 Surface and Volume Properties
  Accessible surface: 298.307  Positive charged surface: 232.203  Negative charged surface: 66.1042  Volume: 116.125
  Hydrophobic surface: 75.5732  Hydrophilic surface: 222.7338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 2
  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:


MMs03404549
PUBCHEM-ZINC05829400