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CHEMBRIDGE-ZINC04958098

 MMsINC code: MMs00815767
Type: Neutral
Formula: C16H18ClN6+
SMILES:   Clc1ccc(-n2ncc3c2ncnc3N2CC[NH+](CC2)C)cc1
InChI:   InChI=1/C16H17ClN6/c1-21-6-8-22(9-7-21)15-14-10-20-23(16(14)19-11-18-15)13-4-2-12(17)3-5-13/h2-5,10-11H,6-9H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.815 g/mol  logS: -4.04813  SlogP: 0.8036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310111  Sterimol/B1: 2.44399  Sterimol/B2: 2.95117  Sterimol/B3: 4.43504
  Sterimol/B4: 6.45589  Sterimol/L: 18.5208 
 
 Surface and Volume Properties
  Accessible surface: 558.657  Positive charged surface: 390.909  Negative charged surface: 163.18  Volume: 309.875
  Hydrophobic surface: 438.583  Hydrophilic surface: 120.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00815768
CHEMBRIDGE-ZINC04958098