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FDA-ZINC00001028

 MMsINC code: MMs01724844
Type: Tautomer
Formula: C5H9N3
SMILES:   [nH]1nc(cc1)CCN
InChI:   InChI=1/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.148 g/mol  logS: 0.29977  SlogP: -0.08913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742947  Sterimol/B1: 2.53982  Sterimol/B2: 2.78245  Sterimol/B3: 3.13714
  Sterimol/B4: 4.08161  Sterimol/L: 10.4053 
 
 Surface and Volume Properties
  Accessible surface: 300.251  Positive charged surface: 215.824  Negative charged surface: 84.4268  Volume: 115.5
  Hydrophobic surface: 145.992  Hydrophilic surface: 154.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:


MMs01724843
FDA-ZINC00001028