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COMGENEX-ZINC06675789

 MMsINC code: MMs01178133
Type: Tautomer
Formula: C13H19N3+2
SMILES:   [nH+]1c[nH]c(C[NH2+]C(C)c2ccccc2)c1C
InChI:   InChI=1/C13H17N3/c1-10(12-6-4-3-5-7-12)14-8-13-11(2)15-9-16-13/h3-7,9-10,14H,8H2,1-2H3,(H,15,16)/p+2/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.316 g/mol  logS: -2.24224  SlogP: 1.32372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162586  Sterimol/B1: 2.39261  Sterimol/B2: 2.77977  Sterimol/B3: 4.624
  Sterimol/B4: 6.22327  Sterimol/L: 13.0944 
 
 Surface and Volume Properties
  Accessible surface: 482.817  Positive charged surface: 355.116  Negative charged surface: 127.701  Volume: 238.5
  Hydrophobic surface: 360.547  Hydrophilic surface: 122.27
 
 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:


MMs01178132
COMGENEX-ZINC06675789