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PUBCHEM-ZINC06189750

 MMsINC code: MMs03590274
Type: Neutral
Formula: C16H19N4O2+
SMILES:   O1CCN(CC1)CC(=O)\[N+](=C/1\NC=CC=C\1)\c1ncccc1
InChI:   InChI=1/C16H18N4O2/c21-16(13-19-9-11-22-12-10-19)20(14-5-1-3-7-17-14)15-6-2-4-8-18-15/h1-8H,9-13H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.354 g/mol  logS: -2.10839  SlogP: 0.656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851481  Sterimol/B1: 3.29684  Sterimol/B2: 3.87261  Sterimol/B3: 4.21389
  Sterimol/B4: 8.01592  Sterimol/L: 14.2075 
 
 Surface and Volume Properties
  Accessible surface: 536.558  Positive charged surface: 409.844  Negative charged surface: 126.714  Volume: 287.875
  Hydrophobic surface: 480.302  Hydrophilic surface: 56.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.