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IBS-ZINC04310260

 MMsINC code: MMs01883833
Type: Neutral
Formula: C17H21N6+
SMILES:   [NH+]1(CCN(CC1)\C=N\c1n(ncc1C#N)Cc1ccccc1)C
InChI:   InChI=1/C17H20N6/c1-21-7-9-22(10-8-21)14-19-17-16(11-18)12-20-23(17)13-15-5-3-2-4-6-15/h2-6,12,14H,7-10,13H2,1H3/p+1/b19-14+

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Potential Energy
Epot(MMFF94)=79.5599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.397 g/mol  logS: -2.25451  SlogP: 0.559584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121641  Sterimol/B1: 3.3258  Sterimol/B2: 4.02315  Sterimol/B3: 5.02355
  Sterimol/B4: 8.21354  Sterimol/L: 13.946 
 
 Surface and Volume Properties
  Accessible surface: 570.717  Positive charged surface: 425.455  Negative charged surface: 145.262  Volume: 319.25
  Hydrophobic surface: 406.217  Hydrophilic surface: 164.5
 
 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


MMs01883834
IBS-ZINC04310260