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PUBCHEM-ZINC06920957

 MMsINC code: MMs03903201
Type: Neutral
Formula: C17H13ClN4
SMILES:   Clc1cc(ccc1)-c1nc(N)c(C#N)c(-c2[nH]ccc2)c1C
InChI:   InChI=1/C17H13ClN4/c1-10-15(14-6-3-7-21-14)13(9-19)17(20)22-16(10)11-4-2-5-12(18)8-11/h2-8,21H,1H3,(H2,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.772 g/mol  logS: -4.63815  SlogP: 4.1594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558263  Sterimol/B1: 2.99791  Sterimol/B2: 3.05482  Sterimol/B3: 3.49595
  Sterimol/B4: 7.49195  Sterimol/L: 14.8908 
 
 Surface and Volume Properties
  Accessible surface: 521.106  Positive charged surface: 254.331  Negative charged surface: 265.029  Volume: 286.25
  Hydrophobic surface: 345.27  Hydrophilic surface: 175.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.