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ACROSORGANICS-ZINC00152286

 MMsINC code: MMs00004574
Type: Neutral
Formula: C5H9N3
SMILES:   n1n(C)c(N)cc1C
InChI:   InChI=1/C5H9N3/c1-4-3-5(6)8(2)7-4/h3H,6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.148 g/mol  logS: -0.06046  SlogP: 0.66992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407494  Sterimol/B1: 2.51202  Sterimol/B2: 2.51285  Sterimol/B3: 3.42193
  Sterimol/B4: 4.28606  Sterimol/L: 9.13859 
 
 Surface and Volume Properties
  Accessible surface: 297.018  Positive charged surface: 212.925  Negative charged surface: 84.0933  Volume: 118.25
  Hydrophobic surface: 221.919  Hydrophilic surface: 75.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.