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ENAMINE-ZINC06508976

 MMsINC code: MMs01665326
Type: Neutral
Formula: C21H16N5+
SMILES:   [nH+]1c2c([nH]c1-c1n[nH]c(c1-c1ccccc1)-c1ccncc1)cccc2
InChI:   InChI=1/C21H15N5/c1-2-6-14(7-3-1)18-19(15-10-12-22-13-11-15)25-26-20(18)21-23-16-8-4-5-9-17(16)24-21/h1-13H,(H,23,24)(H,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.394 g/mol  logS: -6.43411  SlogP: 4.1011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612447  Sterimol/B1: 2.57019  Sterimol/B2: 3.51895  Sterimol/B3: 3.72974
  Sterimol/B4: 8.49815  Sterimol/L: 16.7429 
 
 Surface and Volume Properties
  Accessible surface: 586.306  Positive charged surface: 386.142  Negative charged surface: 200.165  Volume: 329.75
  Hydrophobic surface: 461.659  Hydrophilic surface: 124.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01665327
ENAMINE-ZINC06508976