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IBS-ZINC05248626

 MMsINC code: MMs01934527
Type: Neutral
Formula: C20H14Cl2N4O2
SMILES:   Clc1cc(Cl)ccc1C1c2c(OC(N)=C1C#N)[nH]nc2-c1cc(OC)ccc1
InChI:   InChI=1/C20H14Cl2N4O2/c1-27-12-4-2-3-10(7-12)18-17-16(13-6-5-11(21)8-15(13)22)14(9-23)19(24)28-20(17)26-25-18/h2-8,16H,24H2,1H3,(H,25,26)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=109.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.264 g/mol  logS: -6.94889  SlogP: 4.61028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176716  Sterimol/B1: 3.93813  Sterimol/B2: 4.793  Sterimol/B3: 5.03479
  Sterimol/B4: 7.27775  Sterimol/L: 15.4879 
 
 Surface and Volume Properties
  Accessible surface: 597.943  Positive charged surface: 302.979  Negative charged surface: 294.964  Volume: 348.125
  Hydrophobic surface: 408.903  Hydrophilic surface: 189.04
 
 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.