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PUBCHEM-ZINC06488375

 MMsINC code: MMs03763111
Type: Ionized
Formula: C6H13N2O+
SMILES:   O=C(N)C1[NH2+]CCC1C
InChI:   InChI=1/C6H12N2O/c1-4-2-3-8-5(4)6(7)9/h4-5,8H,2-3H2,1H3,(H2,7,9)/p+1/t4-,5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.183 g/mol  logS: -0.3658  SlogP: -1.5565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190151  Sterimol/B1: 2.32079  Sterimol/B2: 2.91022  Sterimol/B3: 2.9937
  Sterimol/B4: 6.12282  Sterimol/L: 9.2613 
 
 Surface and Volume Properties
  Accessible surface: 309.896  Positive charged surface: 249.573  Negative charged surface: 60.3231  Volume: 135.375
  Hydrophobic surface: 151.833  Hydrophilic surface: 158.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03763110
PUBCHEM-ZINC06488375