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PUBCHEM-ZINC05116020

 MMsINC code: MMs03203821
Type: Neutral
Formula: C6H11N3
SMILES:   [nH]1c(cnc1C)CCN
InChI:   InChI=1/C6H11N3/c1-5-8-4-6(9-5)2-3-7/h4H,2-3,7H2,1H3,(H,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.3161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.175 g/mol  logS: 0.1393  SlogP: 0.21929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793568  Sterimol/B1: 2.41734  Sterimol/B2: 2.52071  Sterimol/B3: 3.08395
  Sterimol/B4: 4.50713  Sterimol/L: 11.2023 
 
 Surface and Volume Properties
  Accessible surface: 332.214  Positive charged surface: 269.772  Negative charged surface: 62.4423  Volume: 133.125
  Hydrophobic surface: 223.18  Hydrophilic surface: 109.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03203822
PUBCHEM-ZINC05116020