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IBS-ZINC05248616

 MMsINC code: MMs01934522
Type: Neutral
Formula: C20H15ClN4O2
SMILES:   Clc1ccccc1C1c2c(OC(N)=C1C#N)[nH]nc2-c1cc(OC)ccc1
InChI:   InChI=1/C20H15ClN4O2/c1-26-12-6-4-5-11(9-12)18-17-16(13-7-2-3-8-15(13)21)14(10-22)19(23)27-20(17)25-24-18/h2-9,16H,23H2,1H3,(H,24,25)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=94.4787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.819 g/mol  logS: -6.2146  SlogP: 3.95688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185712  Sterimol/B1: 4.04767  Sterimol/B2: 4.89646  Sterimol/B3: 5.01484
  Sterimol/B4: 6.01723  Sterimol/L: 15.4082 
 
 Surface and Volume Properties
  Accessible surface: 574.895  Positive charged surface: 331.863  Negative charged surface: 243.032  Volume: 336.125
  Hydrophobic surface: 387.277  Hydrophilic surface: 187.618
 
 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.