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PUBCHEM-ZINC06487388

 MMsINC code: MMs03762226
Type: Ionized
Formula: C3H11N2O+
SMILES:   OC(N)C([NH3+])C
InChI:   InChI=1/C3H10N2O/c1-2(4)3(5)6/h2-3,6H,4-5H2,1H3/p+1/t2-,3-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.399973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 91.134 g/mol  logS: 1.04573  SlogP: -2.1061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306602  Sterimol/B1: 2.28366  Sterimol/B2: 2.74293  Sterimol/B3: 3.31839
  Sterimol/B4: 4.41574  Sterimol/L: 7.96425 
 
 Surface and Volume Properties
  Accessible surface: 266.934  Positive charged surface: 222.472  Negative charged surface: 44.462  Volume: 98.375
  Hydrophobic surface: 88.556  Hydrophilic surface: 178.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03762225
PUBCHEM-ZINC06487388