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IBS-ZINC00493867

 MMsINC code: MMs01738995
Type: Neutral
Formula: C16H20N7+
SMILES:   [NH+]1(Cc2c(c3c([nH]nc3N)nc2NN)CC1)Cc1ccccc1
InChI:   InChI=1/C16H19N7/c17-14-13-11-6-7-23(8-10-4-2-1-3-5-10)9-12(11)15(20-18)19-16(13)22-21-14/h1-5H,6-9,18H2,(H4,17,19,20,21,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.385 g/mol  logS: -3.48956  SlogP: 0.49967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767121  Sterimol/B1: 3.46689  Sterimol/B2: 4.3391  Sterimol/B3: 5.25405
  Sterimol/B4: 6.29815  Sterimol/L: 15.597 
 
 Surface and Volume Properties
  Accessible surface: 558.325  Positive charged surface: 387.595  Negative charged surface: 165.158  Volume: 300.25
  Hydrophobic surface: 309.264  Hydrophilic surface: 249.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  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


MMs01738996
IBS-ZINC00493867