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CHEMBLOCK-ZINC04693922

 MMsINC code: MMs00569965
Type: Neutral
Formula: C21H17ClN4O2
SMILES:   Clc1ccc(cc1)C1N2N(C3C1C(=O)N(C3=O)c1ccc(cc1)C#N)CCC2
InChI:   InChI=1/C21H17ClN4O2/c22-15-6-4-14(5-7-15)18-17-19(25-11-1-10-24(18)25)21(28)26(20(17)27)16-8-2-13(12-23)3-9-16/h2-9,17-19H,1,10-11H2/t17-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.846 g/mol  logS: -4.56  SlogP: 2.84278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852215  Sterimol/B1: 3.6346  Sterimol/B2: 4.56528  Sterimol/B3: 4.73308
  Sterimol/B4: 7.08227  Sterimol/L: 16.7535 
 
 Surface and Volume Properties
  Accessible surface: 601.839  Positive charged surface: 310.658  Negative charged surface: 291.182  Volume: 346.875
  Hydrophobic surface: 454.2  Hydrophilic surface: 147.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.