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ENAMINE-ZINC02304948

 MMsINC code: MMs01249658
Type: Tautomer
Formula: C16H16ClF3N4
SMILES:   Clc1ccc(cc1)-c1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C
InChI:   InChI=1/C16H16ClF3N4/c1-23-6-8-24(9-7-23)15-21-13(10-14(22-15)16(18,19)20)11-2-4-12(17)5-3-11/h2-5,10H,6-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.779 g/mol  logS: -5.20256  SlogP: 3.8791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293217  Sterimol/B1: 2.87007  Sterimol/B2: 3.32966  Sterimol/B3: 3.95881
  Sterimol/B4: 7.38501  Sterimol/L: 16.6668 
 
 Surface and Volume Properties
  Accessible surface: 572.342  Positive charged surface: 312.816  Negative charged surface: 253.54  Volume: 302.875
  Hydrophobic surface: 431.323  Hydrophilic surface: 141.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01249657
ENAMINE-ZINC02304948