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AURORAFEINCHEMIE-ZINC02507227

 MMsINC code: MMs00453709
Type: Neutral
Formula: C15H11ClN2
SMILES:   Clc1c2c(nc(N)c1-c1ccccc1)cccc2
InChI:   InChI=1/C15H11ClN2/c16-14-11-8-4-5-9-12(11)18-15(17)13(14)10-6-2-1-3-7-10/h1-9H,(H2,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.72 g/mol  logS: -5.16623  SlogP: 4.1374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601315  Sterimol/B1: 3.21224  Sterimol/B2: 3.29846  Sterimol/B3: 3.93305
  Sterimol/B4: 5.29705  Sterimol/L: 14.2366 
 
 Surface and Volume Properties
  Accessible surface: 451.511  Positive charged surface: 236.106  Negative charged surface: 208.777  Volume: 238.25
  Hydrophobic surface: 371.749  Hydrophilic surface: 79.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00453710
AURORAFEINCHEMIE-ZINC02507227