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CHEMBLOCK-ZINC01426893

 MMsINC code: MMs00521489
Type: Neutral
Formula: C20H14ClN3O2
SMILES:   Clc1ccc(cc1)C1C2=C(OC(N)=C1C#N)c1c(N(C)C2=O)cccc1
InChI:   InChI=1/C20H14ClN3O2/c1-24-15-5-3-2-4-13(15)18-17(20(24)25)16(14(10-22)19(23)26-18)11-6-8-12(21)9-7-11/h2-9,16H,23H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.804 g/mol  logS: -5.81812  SlogP: 3.53538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187491  Sterimol/B1: 2.23169  Sterimol/B2: 3.09131  Sterimol/B3: 6.01329
  Sterimol/B4: 8.70639  Sterimol/L: 14.3052 
 
 Surface and Volume Properties
  Accessible surface: 571.021  Positive charged surface: 305.638  Negative charged surface: 265.383  Volume: 326.125
  Hydrophobic surface: 429.17  Hydrophilic surface: 141.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.