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NCID-ZINC04962551

 MMsINC code: MMs02419256
Type: Tautomer
Formula: C15H18ClF3N6
SMILES:   Clc1ccc(cc1)-c1n[nH]c(C(F)(F)F)c1N=NN(CCN(C)C)C
InChI:   InChI=1/C15H18ClF3N6/c1-24(2)8-9-25(3)23-21-13-12(10-4-6-11(16)7-5-10)20-22-14(13)15(17,18)19/h4-7H,8-9H2,1-3H3,(H,20,22)/b23-21+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.798 g/mol  logS: -3.89956  SlogP: 4.5525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650064  Sterimol/B1: 2.12682  Sterimol/B2: 4.78472  Sterimol/B3: 5.96608
  Sterimol/B4: 5.98414  Sterimol/L: 16.4188 
 
 Surface and Volume Properties
  Accessible surface: 600.685  Positive charged surface: 359.932  Negative charged surface: 240.753  Volume: 322
  Hydrophobic surface: 450.206  Hydrophilic surface: 150.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02419255
NCID-ZINC04962551