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ASINEX-ZINC04503358

 MMsINC code: MMs00344797
Type: Tautomer
Formula: C6H11N3
SMILES:   n1n(ccc1)CC(N)C
InChI:   InChI=1/C6H11N3/c1-6(7)5-9-4-2-3-8-9/h2-4,6H,5,7H2,1H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.175 g/mol  logS: 0.2665  SlogP: 0.4967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15743  Sterimol/B1: 2.96073  Sterimol/B2: 3.22276  Sterimol/B3: 3.67968
  Sterimol/B4: 3.86563  Sterimol/L: 10.4654 
 
 Surface and Volume Properties
  Accessible surface: 322.39  Positive charged surface: 237.843  Negative charged surface: 84.5479  Volume: 135.5
  Hydrophobic surface: 216.85  Hydrophilic surface: 105.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00344796
ASINEX-ZINC04503358