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PUBCHEM-ZINC05487643

 MMsINC code: MMs03283595
Type: Neutral
Formula: C19H14ClN3
SMILES:   Clc1ccc(cc1)C(n1nc2c(n1)cccc2)c1ccccc1
InChI:   InChI=1/C19H14ClN3/c20-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23-21-17-8-4-5-9-18(17)22-23/h1-13,19H/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.795 g/mol  logS: -5.32076  SlogP: 4.8179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242692  Sterimol/B1: 2.36386  Sterimol/B2: 3.31854  Sterimol/B3: 4.7198
  Sterimol/B4: 10.4349  Sterimol/L: 13.0667 
 
 Surface and Volume Properties
  Accessible surface: 560.651  Positive charged surface: 263.861  Negative charged surface: 296.79  Volume: 300.875
  Hydrophobic surface: 525.77  Hydrophilic surface: 34.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.