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NCID-ZINC01704746

 MMsINC code: MMs02333460
Type: Neutral
Formula: C25H17Cl3N5+
SMILES:   Clc1ccc(cc1)-c1nc2c([nH+]c(N)cc2Nc2ccc(Cl)cc2)nc1-c1ccc(Cl)c
c1
InChI:   InChI=1/C25H16Cl3N5/c26-16-5-1-14(2-6-16)22-23(15-3-7-17(27)8-4-15)33-25-24(32-22)20(13-21(29)31-25)30-19-11-9-18(28)10-12-19/h1-13H,(H3,29,30,31,33)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.805 g/mol  logS: -9.75686  SlogP: 7.0639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102823  Sterimol/B1: 2.4388  Sterimol/B2: 5.52277  Sterimol/B3: 6.01966
  Sterimol/B4: 9.17434  Sterimol/L: 16.0946 
 
 Surface and Volume Properties
  Accessible surface: 714.137  Positive charged surface: 339.455  Negative charged surface: 370.801  Volume: 430.75
  Hydrophobic surface: 573.761  Hydrophilic surface: 140.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02333461
NCID-ZINC01704746