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FDA-ZINC00388081

 MMsINC code: MMs01725121
Type: Tautomer
Formula: C5H11N3+2
SMILES:   [nH+]1c[nH]cc1CC[NH3+]
InChI:   InChI=1/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.164 g/mol  logS: 0.18037  SlogP: -1.38683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840617  Sterimol/B1: 2.5538  Sterimol/B2: 2.71777  Sterimol/B3: 2.84057
  Sterimol/B4: 4.46716  Sterimol/L: 10.0615 
 
 Surface and Volume Properties
  Accessible surface: 312.096  Positive charged surface: 306.156  Negative charged surface: 5.9397  Volume: 122.75
  Hydrophobic surface: 118.399  Hydrophilic surface: 193.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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:


MMs01725120
FDA-ZINC00388081