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OAKWOOD-ZINC02584854

 MMsINC code: MMs02547149
Type: Tautomer
Formula: C6H11N3
SMILES:   n1n(ccc1)CCCN
InChI:   InChI=1/C6H11N3/c7-3-1-5-9-6-2-4-8-9/h2,4,6H,1,3,5,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.31893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.175 g/mol  logS: 0.39194  SlogP: 0.4983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593561  Sterimol/B1: 2.4249  Sterimol/B2: 3.34065  Sterimol/B3: 3.40819
  Sterimol/B4: 3.61329  Sterimol/L: 11.569 
 
 Surface and Volume Properties
  Accessible surface: 334.06  Positive charged surface: 258.653  Negative charged surface: 75.4063  Volume: 135.375
  Hydrophobic surface: 232.105  Hydrophilic surface: 101.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02547148
OAKWOOD-ZINC02584854