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OTAVA-ZINC04744650

 MMsINC code: MMs02585281
Type: Neutral
Formula: C17H17N4+
SMILES:   [NH3+]CCCn1c2c(c3nc4c(nc13)cccc4)cccc2
InChI:   InChI=1/C17H16N4/c18-10-5-11-21-15-9-4-1-6-12(15)16-17(21)20-14-8-3-2-7-13(14)19-16/h1-4,6-9H,5,10-11,18H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.351 g/mol  logS: -4.26183  SlogP: 2.6361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538476  Sterimol/B1: 2.54347  Sterimol/B2: 2.65706  Sterimol/B3: 3.51168
  Sterimol/B4: 9.71749  Sterimol/L: 13.4491 
 
 Surface and Volume Properties
  Accessible surface: 524.958  Positive charged surface: 358.025  Negative charged surface: 161.712  Volume: 277.625
  Hydrophobic surface: 406.558  Hydrophilic surface: 118.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs02585282
OTAVA-ZINC04744650