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CHEMDIV-ZINC02253890

 MMsINC code: MMs00872497
Type: Tautomer
Formula: C21H16ClN3
SMILES:   Clc1ccc(cc1)C1n2c(nc3c2cccc3)-c2c(N1C)cccc2
InChI:   InChI=1/C21H16ClN3/c1-24-18-8-4-2-6-16(18)20-23-17-7-3-5-9-19(17)25(20)21(24)14-10-12-15(22)13-11-14/h2-13,21H,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.12 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: 0.108339  Sterimol/B1: 2.30833  Sterimol/B2: 3.5381  Sterimol/B3: 5.09014
  Sterimol/B4: 8.1298  Sterimol/L: 14.5803 
 
 Surface and Volume Properties
  Accessible surface: 551.422  Positive charged surface: 293.575  Negative charged surface: 257.847  Volume: 324.625
  Hydrophobic surface: 528.125  Hydrophilic surface: 23.297
 
 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:


MMs00872496
CHEMDIV-ZINC02253890