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IBS-ZINC05533308

 MMsINC code: MMs01955288
Type: Neutral
Formula: C20H17ClN4
SMILES:   Clc1cc(NC=2n3ncc(c3N=C(C=2)C)-c2ccccc2)ccc1C
InChI:   InChI=1/C20H17ClN4/c1-13-8-9-16(11-18(13)21)24-19-10-14(2)23-20-17(12-22-25(19)20)15-6-4-3-5-7-15/h3-12,24H,1-2H3

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Potential Energy
Epot(MMFF94)=123.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.837 g/mol  logS: -6.1773  SlogP: 5.52842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09446  Sterimol/B1: 2.45419  Sterimol/B2: 2.6235  Sterimol/B3: 4.79797
  Sterimol/B4: 8.33818  Sterimol/L: 17.1313 
 
 Surface and Volume Properties
  Accessible surface: 603.798  Positive charged surface: 338.815  Negative charged surface: 264.983  Volume: 331.625
  Hydrophobic surface: 562.383  Hydrophilic surface: 41.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.