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CHEMBLOCK-ZINC04455994

 MMsINC code: MMs00551737
Type: Tautomer
Formula: C25H17ClN4
SMILES:   Clc1ccccc1Cn1cc(c2c1cccc2)\C=C(/C#N)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C25H17ClN4/c26-21-9-3-1-7-17(21)15-30-16-19(20-8-2-6-12-24(20)30)13-18(14-27)25-28-22-10-4-5-11-23(22)29-25/h1-13,16H,15H2,(H,28,29)/b18-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.892 g/mol  logS: -6.95674  SlogP: 6.54988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657631  Sterimol/B1: 2.88648  Sterimol/B2: 4.09969  Sterimol/B3: 5.72367
  Sterimol/B4: 7.98433  Sterimol/L: 18.4445 
 
 Surface and Volume Properties
  Accessible surface: 661.739  Positive charged surface: 329.528  Negative charged surface: 326.639  Volume: 383.75
  Hydrophobic surface: 564.303  Hydrophilic surface: 97.436
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00551736
CHEMBLOCK-ZINC04455994