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CHEMDIV-ZINC02245786

 MMsINC code: MMs00872402
Type: Tautomer
Formula: C21H16ClN3
SMILES:   Clc1cc(ccc1)C1n2c(nc3c2cccc3)-c2c(N1C)cccc2
InChI:   InChI=1/C21H16ClN3/c1-24-18-11-4-2-9-16(18)20-23-17-10-3-5-12-19(17)25(20)21(24)14-7-6-8-15(22)13-14/h2-13,21H,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.833 g/mol  logS: -6.84342  SlogP: 5.4489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117161  Sterimol/B1: 3.24024  Sterimol/B2: 3.42814  Sterimol/B3: 5.09942
  Sterimol/B4: 8.09637  Sterimol/L: 13.3567 
 
 Surface and Volume Properties
  Accessible surface: 555.511  Positive charged surface: 292.716  Negative charged surface: 262.795  Volume: 323.625
  Hydrophobic surface: 530.102  Hydrophilic surface: 25.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0
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Parent related molecule:


MMs00872401
CHEMDIV-ZINC02245786