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AURORAFEINCHEMIE-ZINC06667028

 MMsINC code: MMs00479476
Type: Neutral
Formula: C5H8N3+
SMILES:   [NH3+]Cc1cncnc1
InChI:   InChI=1/C5H7N3/c6-1-5-2-7-4-8-3-5/h2-4H,1,6H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.57589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.14 g/mol  logS: 0.07173  SlogP: -0.5151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115406  Sterimol/B1: 2.46689  Sterimol/B2: 2.51402  Sterimol/B3: 2.72669
  Sterimol/B4: 4.79753  Sterimol/L: 9.77655 
 
 Surface and Volume Properties
  Accessible surface: 283.104  Positive charged surface: 241.37  Negative charged surface: 41.7335  Volume: 112.625
  Hydrophobic surface: 133.762  Hydrophilic surface: 149.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs00479477
AURORAFEINCHEMIE-ZINC06667028