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APOLLO-ZINC00160882

 MMsINC code: MMs00045973
Type: Tautomer
Formula: C5H11N3
SMILES:   NC(=N)N1CCCC1
InChI:   InChI=1/C5H11N3/c6-5(7)8-3-1-2-4-8/h1-4H2,(H3,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-30.0882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.164 g/mol  logS: -0.35747  SlogP: -0.02433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111374  Sterimol/B1: 2.47921  Sterimol/B2: 2.57453  Sterimol/B3: 3.07904
  Sterimol/B4: 4.5308  Sterimol/L: 9.08073 
 
 Surface and Volume Properties
  Accessible surface: 295.733  Positive charged surface: 234.661  Negative charged surface: 61.071  Volume: 120
  Hydrophobic surface: 166.855  Hydrophilic surface: 128.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00045972
APOLLO-ZINC00160882