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ENAMINE-ZINC00154804

 MMsINC code: MMs01225781
Type: Neutral
Formula: C5H9N3
SMILES:   n1n(CC)c(N)cc1
InChI:   InChI=1/C5H9N3/c1-2-8-5(6)3-4-7-8/h3-4H,2,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.148 g/mol  logS: -0.07428  SlogP: 0.7516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126919  Sterimol/B1: 2.14856  Sterimol/B2: 3.35059  Sterimol/B3: 3.43527
  Sterimol/B4: 4.15312  Sterimol/L: 9.27149 
 
 Surface and Volume Properties
  Accessible surface: 291.342  Positive charged surface: 210.974  Negative charged surface: 80.3688  Volume: 115.75
  Hydrophobic surface: 197.115  Hydrophilic surface: 94.227
 
 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.