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CHEMDIV-ZINC04960669

 MMsINC code: MMs00974096
Type: Neutral
Formula: C20H15Cl2N3O
SMILES:   Clc1cccc(NC2N(C(=O)c3c2cccc3)c2ncc(Cl)cc2)c1C
InChI:   InChI=1/C20H15Cl2N3O/c1-12-16(22)7-4-8-17(12)24-19-14-5-2-3-6-15(14)20(26)25(19)18-10-9-13(21)11-23-18/h2-11,19,24H,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.266 g/mol  logS: -5.52498  SlogP: 5.56342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189908  Sterimol/B1: 2.06792  Sterimol/B2: 3.37258  Sterimol/B3: 6.70694
  Sterimol/B4: 8.93164  Sterimol/L: 13.887 
 
 Surface and Volume Properties
  Accessible surface: 589.185  Positive charged surface: 279.558  Negative charged surface: 309.627  Volume: 338.125
  Hydrophobic surface: 532.648  Hydrophilic surface: 56.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.