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ENAMINE-ZINC03346242

 MMsINC code: MMs01386495
Type: Neutral
Formula: C12H8ClF3N4O2
SMILES:   ClC1=CC(=CN(CC(=O)Nc2ncccn2)C1=O)C(F)(F)F
InChI:   InChI=1/C12H8ClF3N4O2/c13-8-4-7(12(14,15)16)5-20(10(8)22)6-9(21)19-11-17-2-1-3-18-11/h1-5H,6H2,(H,17,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.669 g/mol  logS: -4.00879  SlogP: 2.355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111359  Sterimol/B1: 3.20742  Sterimol/B2: 4.11089  Sterimol/B3: 4.30501
  Sterimol/B4: 5.27347  Sterimol/L: 14.561 
 
 Surface and Volume Properties
  Accessible surface: 507.218  Positive charged surface: 239.97  Negative charged surface: 267.248  Volume: 249.875
  Hydrophobic surface: 292.237  Hydrophilic surface: 214.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.