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CHEMDIV-ZINC00468669

 MMsINC code: MMs00853751
Type: Neutral
Formula: C17H20ClN6+
SMILES:   Clc1ccc(-n2ncc3c2ncnc3N2CC[NH+](CC2)CC)cc1
InChI:   InChI=1/C17H19ClN6/c1-2-22-7-9-23(10-8-22)16-15-11-21-24(17(15)20-12-19-16)14-5-3-13(18)4-6-14/h3-6,11-12H,2,7-10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.842 g/mol  logS: -4.37534  SlogP: 1.1937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281831  Sterimol/B1: 2.81515  Sterimol/B2: 3.24666  Sterimol/B3: 3.62296
  Sterimol/B4: 6.89786  Sterimol/L: 19.4659 
 
 Surface and Volume Properties
  Accessible surface: 586.566  Positive charged surface: 397.6  Negative charged surface: 183.75  Volume: 325.625
  Hydrophobic surface: 468.844  Hydrophilic surface: 117.722
 
 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


MMs00853752
CHEMDIV-ZINC00468669