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ASINEX-ZINC04340030

 MMsINC code: MMs00326216
Type: Neutral
Formula: C17H20N5+
SMILES:   [NH+](CCNc1nc(nc2c1cccc2)-c1cccnc1)(C)C
InChI:   InChI=1/C17H19N5/c1-22(2)11-10-19-17-14-7-3-4-8-15(14)20-16(21-17)13-6-5-9-18-12-13/h3-9,12H,10-11H2,1-2H3,(H,19,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.382 g/mol  logS: -3.54316  SlogP: 1.2482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296492  Sterimol/B1: 2.29375  Sterimol/B2: 4.18151  Sterimol/B3: 5.87778
  Sterimol/B4: 8.29201  Sterimol/L: 14.4147 
 
 Surface and Volume Properties
  Accessible surface: 566.342  Positive charged surface: 421.818  Negative charged surface: 133.452  Volume: 302.875
  Hydrophobic surface: 443.864  Hydrophilic surface: 122.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00326217
ASINEX-ZINC04340030