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KEYORGANICS-ZINC01393444

 MMsINC code: MMs02101392
Type: Neutral
Formula: C21H20ClN6+
SMILES:   Clc1ccc(cc1)-c1nc(nc(N2CC[NH+](CC2)C)c1C#N)-c1ncccc1
InChI:   InChI=1/C21H19ClN6/c1-27-10-12-28(13-11-27)21-17(14-23)19(15-5-7-16(22)8-6-15)25-20(26-21)18-4-2-3-9-24-18/h2-9H,10-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.886 g/mol  logS: -5.42547  SlogP: 2.06538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695359  Sterimol/B1: 3.16026  Sterimol/B2: 4.17164  Sterimol/B3: 6.91598
  Sterimol/B4: 8.26557  Sterimol/L: 15.6658 
 
 Surface and Volume Properties
  Accessible surface: 664.06  Positive charged surface: 437.674  Negative charged surface: 225.081  Volume: 375
  Hydrophobic surface: 526.913  Hydrophilic surface: 137.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02101393
KEYORGANICS-ZINC01393444