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IBS-ZINC04981267

 MMsINC code: MMs01910109
Type: Neutral
Formula: C16H21ClN5+
SMILES:   Clc1cc2c3ncnc(NCC[NH+](CC)CC)c3[nH]c2cc1
InChI:   InChI=1/C16H20ClN5/c1-3-22(4-2)8-7-18-16-15-14(19-10-20-16)12-9-11(17)5-6-13(12)21-15/h5-6,9-10,21H,3-4,7-8H2,1-2H3,(H,18,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.832 g/mol  logS: -3.76305  SlogP: 2.1011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473636  Sterimol/B1: 2.68436  Sterimol/B2: 3.58132  Sterimol/B3: 4.66267
  Sterimol/B4: 5.87484  Sterimol/L: 18.4186 
 
 Surface and Volume Properties
  Accessible surface: 589.726  Positive charged surface: 381.413  Negative charged surface: 203.283  Volume: 310
  Hydrophobic surface: 432.92  Hydrophilic surface: 156.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01910110
IBS-ZINC04981267