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ENAMINE-ZINC05072169

 MMsINC code: MMs01583290
Type: Neutral
Formula: C23H17ClN4O
SMILES:   Clc1ccccc1C1NC(=O)NC(=C1c1[nH]c2c(n1)cccc2)c1ccccc1
InChI:   InChI=1/C23H17ClN4O/c24-16-11-5-4-10-15(16)21-19(22-25-17-12-6-7-13-18(17)26-22)20(27-23(29)28-21)14-8-2-1-3-9-14/h1-13,21H,(H,25,26)(H2,27,28,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.869 g/mol  logS: -6.62364  SlogP: 5.2342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184432  Sterimol/B1: 2.7136  Sterimol/B2: 3.81274  Sterimol/B3: 5.44268
  Sterimol/B4: 9.10005  Sterimol/L: 12.7526 
 
 Surface and Volume Properties
  Accessible surface: 599.701  Positive charged surface: 324.681  Negative charged surface: 275.019  Volume: 365.5
  Hydrophobic surface: 493.45  Hydrophilic surface: 106.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.