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KEYORGANICS-ZINC01393448

 MMsINC code: MMs02101398
Type: Tautomer
Formula: C21H19ClN6
SMILES:   Clc1ccc(cc1)-c1nc(nc(N2CCN(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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.878 g/mol  logS: -5.48106  SlogP: 3.48248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640474  Sterimol/B1: 3.54447  Sterimol/B2: 3.63892  Sterimol/B3: 4.93676
  Sterimol/B4: 8.73101  Sterimol/L: 16.8272 
 
 Surface and Volume Properties
  Accessible surface: 650.496  Positive charged surface: 420.356  Negative charged surface: 221.76  Volume: 366.625
  Hydrophobic surface: 550.871  Hydrophilic surface: 99.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs02101397
KEYORGANICS-ZINC01393448