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ASINEX-ZINC00470181

 MMsINC code: MMs00136386
Type: Neutral
Formula: C16H15ClN4O
SMILES:   Clc1ccccc1NC(=O)Nc1cc2nc(n(c2cc1)C)C
InChI:   InChI=1/C16H15ClN4O/c1-10-18-14-9-11(7-8-15(14)21(10)2)19-16(22)20-13-6-4-3-5-12(13)17/h3-9H,1-2H3,(H2,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.776 g/mol  logS: -4.29234  SlogP: 4.53832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284044  Sterimol/B1: 2.36359  Sterimol/B2: 3.62177  Sterimol/B3: 4.16268
  Sterimol/B4: 4.79124  Sterimol/L: 17.385 
 
 Surface and Volume Properties
  Accessible surface: 555.868  Positive charged surface: 317.276  Negative charged surface: 238.593  Volume: 289
  Hydrophobic surface: 478.45  Hydrophilic surface: 77.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.