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IBS-ZINC04808740

 MMsINC code: MMs01894842
Type: Ionized
Formula: C16H19N4O+
SMILES:   O=C1N(C=Nc2c1[nH]c1c2cccc1)CC[NH+]1CCCC1
InChI:   InChI=1/C16H18N4O/c21-16-15-14(12-5-1-2-6-13(12)18-15)17-11-20(16)10-9-19-7-3-4-8-19/h1-2,5-6,11,18H,3-4,7-10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.355 g/mol  logS: -2.85044  SlogP: 0.9622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348509  Sterimol/B1: 2.69683  Sterimol/B2: 3.06183  Sterimol/B3: 4.01708
  Sterimol/B4: 4.78923  Sterimol/L: 17.2021 
 
 Surface and Volume Properties
  Accessible surface: 528.895  Positive charged surface: 378.331  Negative charged surface: 144.761  Volume: 280
  Hydrophobic surface: 402.679  Hydrophilic surface: 126.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01894841
IBS-ZINC04808740