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IBS-ZINC04038474

 MMsINC code: MMs01876406
Type: Neutral
Formula: C21H18ClN5O
SMILES:   Clc1cc2c3ncnc(N4CC5CC(C4)CN4C5=CC=CC4=O)c3[nH]c2cc1
InChI:   InChI=1/C21H18ClN5O/c22-14-4-5-16-15(7-14)19-20(25-16)21(24-11-23-19)26-8-12-6-13(10-26)17-2-1-3-18(28)27(17)9-12/h1-5,7,11-13,25H,6,8-10H2/t12-,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.862 g/mol  logS: -4.99095  SlogP: 3.5029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134835  Sterimol/B1: 2.47701  Sterimol/B2: 4.25071  Sterimol/B3: 4.43522
  Sterimol/B4: 9.41259  Sterimol/L: 15.886 
 
 Surface and Volume Properties
  Accessible surface: 592.768  Positive charged surface: 348.061  Negative charged surface: 238.734  Volume: 346
  Hydrophobic surface: 480.501  Hydrophilic surface: 112.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.