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CHEMDIV-ZINC00866852

 MMsINC code: MMs00859046
Type: Neutral
Formula: C20H16Cl2F3N5O
SMILES:   Clc1cc(ccc1Cl)C1Nc2n(nc(c2)C(=O)NCc2cccnc2)C(C1)C(F)(F)F
InChI:   InChI=1/C20H16Cl2F3N5O/c21-13-4-3-12(6-14(13)22)15-7-17(20(23,24)25)30-18(28-15)8-16(29-30)19(31)27-10-11-2-1-5-26-9-11/h1-6,8-9,15,17,28H,7,10H2,(H,27,31)/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.282 g/mol  logS: -5.30154  SlogP: 6.0525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045607  Sterimol/B1: 2.6464  Sterimol/B2: 4.28988  Sterimol/B3: 5.33859
  Sterimol/B4: 5.6822  Sterimol/L: 21.1867 
 
 Surface and Volume Properties
  Accessible surface: 693.18  Positive charged surface: 327.968  Negative charged surface: 365.212  Volume: 380.25
  Hydrophobic surface: 502.694  Hydrophilic surface: 190.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.