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IBS-ZINC06659781

 MMsINC code: MMs01960114
Type: Neutral
Formula: C19H16ClN5O2
SMILES:   Clc1cccc(NC(=O)C2n3nc(nc3NC(=O)C2)-c2ccccc2)c1C
InChI:   InChI=1/C19H16ClN5O2/c1-11-13(20)8-5-9-14(11)21-18(27)15-10-16(26)22-19-23-17(24-25(15)19)12-6-3-2-4-7-12/h2-9,15H,10H2,1H3,(H,21,27)(H,22,23,24,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.823 g/mol  logS: -6.28883  SlogP: 3.52442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117238  Sterimol/B1: 2.08569  Sterimol/B2: 4.46528  Sterimol/B3: 6.61256
  Sterimol/B4: 8.8009  Sterimol/L: 15.3897 
 
 Surface and Volume Properties
  Accessible surface: 616.572  Positive charged surface: 320.852  Negative charged surface: 295.72  Volume: 337.375
  Hydrophobic surface: 475.987  Hydrophilic surface: 140.585
 
 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.