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IBS-ZINC05119808

 MMsINC code: MMs01923562
Type: Neutral
Formula: C14H11Cl2N3
SMILES:   Clc1cc(Cl)ccc1-c1c(C)c(nc(N)c1C#N)C
InChI:   InChI=1/C14H11Cl2N3/c1-7-8(2)19-14(18)11(6-17)13(7)10-4-3-9(15)5-12(10)16/h3-5H,1-2H3,(H2,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.169 g/mol  logS: -4.87863  SlogP: 4.12612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14003  Sterimol/B1: 2.16741  Sterimol/B2: 3.62758  Sterimol/B3: 4.75721
  Sterimol/B4: 7.85791  Sterimol/L: 13.5165 
 
 Surface and Volume Properties
  Accessible surface: 481.466  Positive charged surface: 219.364  Negative charged surface: 261.829  Volume: 258.75
  Hydrophobic surface: 346.307  Hydrophilic surface: 135.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01923563
IBS-ZINC05119808