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CHEMBRIDGE-ZINC00618681

 MMsINC code: MMs00635434
Type: Neutral
Formula: C17H13ClN4O2
SMILES:   Clc1cc(OCc2oc(NCc3ccncc3)c(n2)C#N)ccc1
InChI:   InChI=1/C17H13ClN4O2/c18-13-2-1-3-14(8-13)23-11-16-22-15(9-19)17(24-16)21-10-12-4-6-20-7-5-12/h1-8,21H,10-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.77 g/mol  logS: -3.70513  SlogP: 4.31858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667532  Sterimol/B1: 2.3197  Sterimol/B2: 3.09432  Sterimol/B3: 5.63967
  Sterimol/B4: 7.45056  Sterimol/L: 18.2648 
 
 Surface and Volume Properties
  Accessible surface: 616.517  Positive charged surface: 353.102  Negative charged surface: 263.416  Volume: 307.75
  Hydrophobic surface: 440.361  Hydrophilic surface: 176.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.