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IBS-ZINC02257272

 MMsINC code: MMs01816738
Type: Neutral
Formula: C18H21ClFN5O3
SMILES:   Clc1cccc(F)c1Cn1c2c(nc1NC(CC)CO)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C18H21ClFN5O3/c1-4-10(9-26)21-17-22-15-14(16(27)24(3)18(28)23(15)2)25(17)8-11-12(19)6-5-7-13(11)20/h5-7,10,26H,4,8-9H2,1-3H3,(H,21,22)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.849 g/mol  logS: -4.21014  SlogP: 2.8149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179976  Sterimol/B1: 2.04202  Sterimol/B2: 4.55544  Sterimol/B3: 5.77919
  Sterimol/B4: 8.50059  Sterimol/L: 13.9124 
 
 Surface and Volume Properties
  Accessible surface: 599.741  Positive charged surface: 438.957  Negative charged surface: 160.784  Volume: 357.625
  Hydrophobic surface: 463.502  Hydrophilic surface: 136.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.