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IBS-ZINC05207180

 MMsINC code: MMs01930353
Type: Neutral
Formula: C19H22N7+
SMILES:   [nH+]1ccn(c1)CCCNc1ncnc2n(c(C)c(c12)C)-c1cccnc1
InChI:   InChI=1/C19H21N7/c1-14-15(2)26(16-5-3-6-20-11-16)19-17(14)18(23-12-24-19)22-7-4-9-25-10-8-21-13-25/h3,5-6,8,10-13H,4,7,9H2,1-2H3,(H,22,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.434 g/mol  logS: -3.32596  SlogP: 2.81654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258224  Sterimol/B1: 2.46689  Sterimol/B2: 3.29381  Sterimol/B3: 3.8313
  Sterimol/B4: 7.73481  Sterimol/L: 20.1325 
 
 Surface and Volume Properties
  Accessible surface: 638.808  Positive charged surface: 516.512  Negative charged surface: 116.605  Volume: 349.5
  Hydrophobic surface: 448.313  Hydrophilic surface: 190.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01930354
IBS-ZINC05207180