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MAYBRIDGE-ZINC02574891

MMsINC code: MMs02159805

Type: Neutral
Formula: C9H11ClF3N3
SMILES:   Clc1cc(cnc1NCCCN)C(F)(F)F
InChI:   InChI=1/C9H11ClF3N3/c10-7-4-6(9(11,12)13)5-16-8(7)15-3-1-2-14/h4-5H,1-3,14H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=30.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.655 g/mol  logS: -1.91843  SlogP: 2.826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230304  Sterimol/B1: 2.34225  Sterimol/B2: 2.76197  Sterimol/B3: 4.07552
  Sterimol/B4: 4.82449  Sterimol/L: 14.5291 
 
 Surface and Volume Properties
  Accessible surface: 443.932  Positive charged surface: 239.402  Negative charged surface: 204.53  Volume: 204.25
  Hydrophobic surface: 247.243  Hydrophilic surface: 196.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02159807
MAYBRIDGE-ZINC02574891


MMs02159806
MAYBRIDGE-ZINC02574891