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CHEMSTAR-ZINC04066932

 MMsINC code: MMs01095591
Type: Tautomer
Formula: C17H12ClN3
SMILES:   Clc1ccc(cc1)\C=C(/C#N)\c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C17H12ClN3/c1-11-2-7-15-16(8-11)21-17(20-15)13(10-19)9-12-3-5-14(18)6-4-12/h2-9H,1H3,(H,20,21)/b13-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.757 g/mol  logS: -5.47885  SlogP: 4.5889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627021  Sterimol/B1: 2.68482  Sterimol/B2: 3.81227  Sterimol/B3: 4.80605
  Sterimol/B4: 8.43267  Sterimol/L: 12.2382 
 
 Surface and Volume Properties
  Accessible surface: 513.042  Positive charged surface: 249.716  Negative charged surface: 263.327  Volume: 277
  Hydrophobic surface: 416.572  Hydrophilic surface: 96.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01095590
CHEMSTAR-ZINC04066932