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CHEMDIV-ZINC02919213

 MMsINC code: MMs00891058
Type: Neutral
Formula: C21H15ClFN4+
SMILES:   Clc1cccc(F)c1C1n2c3c([nH+]c2NC(=C1)c1cccnc1)cccc3
InChI:   InChI=1/C21H14ClFN4/c22-14-6-3-7-15(23)20(14)19-11-17(13-5-4-10-24-12-13)26-21-25-16-8-1-2-9-18(16)27(19)21/h1-12,19H,(H,25,26)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.83 g/mol  logS: -6.09954  SlogP: 4.7944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133273  Sterimol/B1: 2.98209  Sterimol/B2: 3.92348  Sterimol/B3: 4.3841
  Sterimol/B4: 9.14078  Sterimol/L: 15.6316 
 
 Surface and Volume Properties
  Accessible surface: 579.396  Positive charged surface: 336.668  Negative charged surface: 242.728  Volume: 338.875
  Hydrophobic surface: 495.701  Hydrophilic surface: 83.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs00891059
CHEMDIV-ZINC02919213