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CHEMBLOCK-ZINC02553875

 MMsINC code: MMs00532916
Type: Tautomer
Formula: C6H13N3+2
SMILES:   [nH+]1ccn(c1)CC([NH3+])C
InChI:   InChI=1/C6H11N3/c1-6(7)4-9-3-2-8-5-9/h2-3,5-6H,4,7H2,1H3/p+2/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.191 g/mol  logS: 0.1471  SlogP: -0.801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160959  Sterimol/B1: 2.95054  Sterimol/B2: 3.12273  Sterimol/B3: 3.18881
  Sterimol/B4: 3.6191  Sterimol/L: 10.5316 
 
 Surface and Volume Properties
  Accessible surface: 329.311  Positive charged surface: 305.63  Negative charged surface: 23.6816  Volume: 140.875
  Hydrophobic surface: 151.32  Hydrophilic surface: 177.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs00532915
CHEMBLOCK-ZINC02553875