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PUBCHEM-ZINC00664588

 MMsINC code: MMs02723066
Type: Neutral
Formula: C20H14BrClN4O2
SMILES:   Brc1cc(ccc1OC)C1c2c(OC(N)=C1C#N)[nH]nc2-c1ccc(Cl)cc1
InChI:   InChI=1/C20H14BrClN4O2/c1-27-15-7-4-11(8-14(15)21)16-13(9-23)19(24)28-20-17(16)18(25-26-20)10-2-5-12(22)6-3-10/h2-8,16H,24H2,1H3,(H,25,26)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=96.3904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.715 g/mol  logS: -7.30499  SlogP: 4.71938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267339  Sterimol/B1: 2.18551  Sterimol/B2: 4.83033  Sterimol/B3: 5.42244
  Sterimol/B4: 9.32001  Sterimol/L: 13.4921 
 
 Surface and Volume Properties
  Accessible surface: 629.865  Positive charged surface: 301.807  Negative charged surface: 328.057  Volume: 366
  Hydrophobic surface: 446.068  Hydrophilic surface: 183.797
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.