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PUBCHEM-ZINC06104752

 MMsINC code: MMs03544036
Type: Neutral
Formula: C22H20N5O+
SMILES:   O(Cc1ccccc1)c1ccc(cc1)C1[n+]2c3c([nH]c2NC(=N1)N)cccc3
InChI:   InChI=1/C22H19N5O/c23-21-25-20(27-19-9-5-4-8-18(19)24-22(27)26-21)16-10-12-17(13-11-16)28-14-15-6-2-1-3-7-15/h1-13,20H,14H2,(H3,23,24,25,26)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.5152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.436 g/mol  logS: -6.13576  SlogP: 3.6834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068053  Sterimol/B1: 2.74725  Sterimol/B2: 4.70253  Sterimol/B3: 6.05857
  Sterimol/B4: 6.45966  Sterimol/L: 17.1209 
 
 Surface and Volume Properties
  Accessible surface: 642.527  Positive charged surface: 404.16  Negative charged surface: 238.367  Volume: 355.25
  Hydrophobic surface: 471.522  Hydrophilic surface: 171.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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: no related molecules available.