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ASINEX-ZINC02206928

 MMsINC code: MMs00265272
Type: Neutral
Formula: C17H11ClN4O2
SMILES:   Clc1ccccc1-c1noc(C)c1-c1onc(n1)-c1ncccc1
InChI:   InChI=1/C17H11ClN4O2/c1-10-14(15(21-23-10)11-6-2-3-7-12(11)18)17-20-16(22-24-17)13-8-4-5-9-19-13/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.754 g/mol  logS: -6.83744  SlogP: 4.41542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313178  Sterimol/B1: 2.4004  Sterimol/B2: 2.97872  Sterimol/B3: 3.9267
  Sterimol/B4: 8.74584  Sterimol/L: 15.9004 
 
 Surface and Volume Properties
  Accessible surface: 560.885  Positive charged surface: 276.06  Negative charged surface: 284.826  Volume: 294.75
  Hydrophobic surface: 478.716  Hydrophilic surface: 82.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.