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IBS-ZINC05345997

 MMsINC code: MMs01941657
Type: Neutral
Formula: C23H19N5O3
SMILES:   O1C=2N=Cn3nc(nc3C=2C(C(C(OCC)=O)=C1C)c1ccccc1)-c1ncccc1
InChI:   InChI=1/C23H19N5O3/c1-3-30-23(29)17-14(2)31-22-19(18(17)15-9-5-4-6-10-15)21-26-20(27-28(21)13-25-22)16-11-7-8-12-24-16/h4-13,18H,3H2,1-2H3/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.437 g/mol  logS: -5.76075  SlogP: 3.5498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1195  Sterimol/B1: 3.51813  Sterimol/B2: 3.65232  Sterimol/B3: 6.11916
  Sterimol/B4: 7.7256  Sterimol/L: 17.8795 
 
 Surface and Volume Properties
  Accessible surface: 680.409  Positive charged surface: 433.253  Negative charged surface: 247.156  Volume: 381.25
  Hydrophobic surface: 528.622  Hydrophilic surface: 151.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.