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PUBCHEM-ZINC06858104

 MMsINC code: MMs03877989
Type: Neutral
Formula: C14H16N5+
SMILES:   [N+](=CNc1n(ncc1C#N)-c1ccc(cc1)C)(C)C
InChI:   InChI=1/C14H15N5/c1-11-4-6-13(7-5-11)19-14(16-10-18(2)3)12(8-15)9-17-19/h4-7,9-10H,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.317 g/mol  logS: -2.73766  SlogP: 1.7647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489889  Sterimol/B1: 2.74148  Sterimol/B2: 3.19439  Sterimol/B3: 3.44669
  Sterimol/B4: 7.74116  Sterimol/L: 13.6835 
 
 Surface and Volume Properties
  Accessible surface: 502.449  Positive charged surface: 359.863  Negative charged surface: 142.585  Volume: 259.125
  Hydrophobic surface: 366.087  Hydrophilic surface: 136.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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: no related molecules available.