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CHEMBLOCK-ZINC04343554

 MMsINC code: MMs00548142
Type: Tautomer
Formula: C12H17N3+2
SMILES:   [nH+]1ccn(c1)CCC([NH3+])c1ccccc1
InChI:   InChI=1/C12H15N3/c13-12(11-4-2-1-3-5-11)6-8-15-9-7-14-10-15/h1-5,7,9-10,12H,6,8,13H2/p+2/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.289 g/mol  logS: -1.49536  SlogP: 1.0374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122816  Sterimol/B1: 2.50477  Sterimol/B2: 3.27125  Sterimol/B3: 3.71917
  Sterimol/B4: 5.44654  Sterimol/L: 13.929 
 
 Surface and Volume Properties
  Accessible surface: 452.548  Positive charged surface: 367.978  Negative charged surface: 84.5701  Volume: 221.625
  Hydrophobic surface: 287.092  Hydrophilic surface: 165.456
 
 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:


MMs00548141
CHEMBLOCK-ZINC04343554