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KEYORGANICS-ZINC01393448

 MMsINC code: MMs02101397
Type: Neutral
Formula: C21H20ClN6+
SMILES:   Clc1ccc(cc1)-c1nc(nc(N2CC[NH+](CC2)C)c1C#N)-c1ccncc1
InChI:   InChI=1/C21H19ClN6/c1-27-10-12-28(13-11-27)21-18(14-23)19(15-2-4-17(22)5-3-15)25-20(26-21)16-6-8-24-9-7-16/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)=99.8064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.886 g/mol  logS: -5.45667  SlogP: 2.06538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695123  Sterimol/B1: 2.87401  Sterimol/B2: 4.33127  Sterimol/B3: 6.16384
  Sterimol/B4: 8.56787  Sterimol/L: 15.9121 
 
 Surface and Volume Properties
  Accessible surface: 652.254  Positive charged surface: 432.204  Negative charged surface: 212.862  Volume: 374.5
  Hydrophobic surface: 510.937  Hydrophilic surface: 141.317
 
 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


MMs02101398
KEYORGANICS-ZINC01393448