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COMGENEX-ZINC00320139

 MMsINC code: MMs01121787
Type: Tautomer
Formula: C17H18ClN3
SMILES:   Clc1cc(ccc1)-c1nc2n(C=CC=C2)c1NC(C)(C)C
InChI:   InChI=1/C17H18ClN3/c1-17(2,3)20-16-15(12-7-6-8-13(18)11-12)19-14-9-4-5-10-21(14)16/h4-11,20H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=286.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.805 g/mol  logS: -4.83454  SlogP: 4.9114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891675  Sterimol/B1: 2.40472  Sterimol/B2: 4.13379  Sterimol/B3: 4.84534
  Sterimol/B4: 6.93327  Sterimol/L: 13.6246 
 
 Surface and Volume Properties
  Accessible surface: 517.275  Positive charged surface: 272.812  Negative charged surface: 244.462  Volume: 285.875
  Hydrophobic surface: 450.368  Hydrophilic surface: 66.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01121786
COMGENEX-ZINC00320139