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IBS-ZINC00183818

 MMsINC code: MMs01731501
Type: Neutral
Formula: C13H10ClN3
SMILES:   Clc1ccc(cc1)-c1cc(nc(N)c1C#N)C
InChI:   InChI=1/C13H10ClN3/c1-8-6-11(12(7-15)13(16)17-8)9-2-4-10(14)5-3-9/h2-6H,1H3,(H2,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.697 g/mol  logS: -3.98387  SlogP: 3.1643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647622  Sterimol/B1: 2.20752  Sterimol/B2: 2.55204  Sterimol/B3: 3.23868
  Sterimol/B4: 7.49213  Sterimol/L: 13.4927 
 
 Surface and Volume Properties
  Accessible surface: 451.842  Positive charged surface: 228.07  Negative charged surface: 219.211  Volume: 227.375
  Hydrophobic surface: 315.119  Hydrophilic surface: 136.723
 
 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


MMs01731502
IBS-ZINC00183818