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IBS-ZINC00987187

 MMsINC code: MMs01759800
Type: Neutral
Formula: C21H16ClFN4O2
SMILES:   Clc1cccc(F)c1C1c2c(OC(N)=C1C#N)[nH]nc2-c1ccc(OCC)cc1
InChI:   InChI=1/C21H16ClFN4O2/c1-2-28-12-8-6-11(7-9-12)19-18-16(17-14(22)4-3-5-15(17)23)13(10-24)20(25)29-21(18)27-26-19/h3-9,16H,2,25H2,1H3,(H,26,27)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=115.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.836 g/mol  logS: -6.83679  SlogP: 4.48608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167728  Sterimol/B1: 4.25003  Sterimol/B2: 5.04829  Sterimol/B3: 5.29309
  Sterimol/B4: 5.51342  Sterimol/L: 16.1721 
 
 Surface and Volume Properties
  Accessible surface: 602.272  Positive charged surface: 335.12  Negative charged surface: 267.152  Volume: 354.375
  Hydrophobic surface: 393.237  Hydrophilic surface: 209.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.