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CHEMBLOCK-ZINC04343491

 MMsINC code: MMs00548094
Type: Neutral
Formula: C6H11N3
SMILES:   n1ccn(c1)CC(N)C
InChI:   InChI=1/C6H11N3/c1-6(7)4-9-3-2-8-5-9/h2-3,5-6H,4,7H2,1H3/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.175 g/mol  logS: 0.09832  SlogP: 0.4967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135812  Sterimol/B1: 2.86346  Sterimol/B2: 3.08069  Sterimol/B3: 3.4979
  Sterimol/B4: 3.73288  Sterimol/L: 10.3027 
 
 Surface and Volume Properties
  Accessible surface: 316.254  Positive charged surface: 250.151  Negative charged surface: 66.1033  Volume: 135.625
  Hydrophobic surface: 214.748  Hydrophilic surface: 101.506
 
 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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Ions/Tautomers related molecules


MMs00548095
CHEMBLOCK-ZINC04343491


MMs00548096
CHEMBLOCK-ZINC04343491