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IBS-ZINC02227647

MMsINC code: MMs01809139

Type: Neutral
Formula: C13H18N5+
SMILES:   [N+](CC)(CC)=C(n1ncnc1)Nc1ccccc1
InChI:   InChI=1/C13H17N5/c1-3-17(4-2)13(18-11-14-10-15-18)16-12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=145.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.322 g/mol  logS: -2.54859  SlogP: 1.6466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181649  Sterimol/B1: 2.37696  Sterimol/B2: 2.48733  Sterimol/B3: 5.79628
  Sterimol/B4: 6.28036  Sterimol/L: 13.3292 
 
 Surface and Volume Properties
  Accessible surface: 457.995  Positive charged surface: 322.985  Negative charged surface: 135.01  Volume: 248.5
  Hydrophobic surface: 336.845  Hydrophilic surface: 121.15
 
 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.