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NCID-ZINC05022847

 MMsINC code: MMs02429058
Type: Neutral
Formula: C17H21N3O6
SMILES:   O1C(CO)C(OCc2ccc(OC)cc2)C(O)C1N1C=CC(=NC1=O)N
InChI:   InChI=1/C17H21N3O6/c1-24-11-4-2-10(3-5-11)9-25-15-12(8-21)26-16(14(15)22)20-7-6-13(18)19-17(20)23/h2-7,12,14-16,21-22H,8-9H2,1H3,(H2,18,19,23)/t12-,14-,15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.37 g/mol  logS: -2.23587  SlogP: 0.2314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181104  Sterimol/B1: 3.86744  Sterimol/B2: 4.81782  Sterimol/B3: 5.00225
  Sterimol/B4: 6.65623  Sterimol/L: 14.4646 
 
 Surface and Volume Properties
  Accessible surface: 584.653  Positive charged surface: 411.766  Negative charged surface: 172.887  Volume: 324.375
  Hydrophobic surface: 328.545  Hydrophilic surface: 256.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.