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PUBCHEM-ZINC06188424

 MMsINC code: MMs03589713
Type: Neutral
Formula: C21H19N5O3
SMILES:   OCC(NC(=O)\C=C\c1c2c([nH]c1)cccc2)C(=O)Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H19N5O3/c27-12-18(20(29)26-21-24-16-7-3-4-8-17(16)25-21)23-19(28)10-9-13-11-22-15-6-2-1-5-14(13)15/h1-11,18,22,27H,12H2,(H,23,28)(H2,24,25,26,29)/b10-9+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.415 g/mol  logS: -5.14206  SlogP: 2.1732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231458  Sterimol/B1: 2.097  Sterimol/B2: 4.19743  Sterimol/B3: 5.2763
  Sterimol/B4: 5.50322  Sterimol/L: 22.8917 
 
 Surface and Volume Properties
  Accessible surface: 680.02  Positive charged surface: 382.275  Negative charged surface: 291.901  Volume: 360.5
  Hydrophobic surface: 457.312  Hydrophilic surface: 222.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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.