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CHEMBRIDGE-ZINC02448013

 MMsINC code: MMs00709268
Type: Neutral
Formula: C17H21N6+
SMILES:   [NH+]1(CCN(CC1)\C=N/c1n(ncc1C#N)-c1ccc(cc1)C)C
InChI:   InChI=1/C17H20N6/c1-14-3-5-16(6-4-14)23-17(15(11-18)12-20-23)19-13-22-9-7-21(2)8-10-22/h3-6,12-13H,7-10H2,1-2H3/p+1/b19-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.397 g/mol  logS: -2.78439  SlogP: 0.542504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153227  Sterimol/B1: 2.66194  Sterimol/B2: 3.86661  Sterimol/B3: 3.97947
  Sterimol/B4: 9.02796  Sterimol/L: 14.3108 
 
 Surface and Volume Properties
  Accessible surface: 575.351  Positive charged surface: 415.057  Negative charged surface: 160.294  Volume: 316.625
  Hydrophobic surface: 426.6  Hydrophilic surface: 148.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs00709269
CHEMBRIDGE-ZINC02448013