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PUBCHEM-ZINC06567615

 MMsINC code: MMs03801600
Type: Neutral
Formula: C20H11Cl2N3O
SMILES:   Clc1c2[nH]c3c(c4c(CNC4=O)c4c5c([nH]c34)c(Cl)ccc5)c2ccc1
InChI:   InChI=1/C20H11Cl2N3O/c21-11-5-1-3-8-13-10-7-23-20(26)15(10)14-9-4-2-6-12(22)17(9)25-19(14)18(13)24-16(8)11/h1-6,24-25H,7H2,(H,23,26)

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Potential Energy
Epot(MMFF94)=61.0148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.234 g/mol  logS: -7.39515  SlogP: 5.7722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00347143  Sterimol/B1: 2.37764  Sterimol/B2: 2.38046  Sterimol/B3: 5.92083
  Sterimol/B4: 5.97056  Sterimol/L: 15.5136 
 
 Surface and Volume Properties
  Accessible surface: 558.601  Positive charged surface: 234.175  Negative charged surface: 300.543  Volume: 316.875
  Hydrophobic surface: 453.203  Hydrophilic surface: 105.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.