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NCID-ZINC05496163

 MMsINC code: MMs02467583
Type: Neutral
Formula: C19H16N4O3
SMILES:   O1CC(O)C(O)C1c1nn(c2nc3c(nc12)cccc3)-c1ccccc1
InChI:   InChI=1/C19H16N4O3/c24-14-10-26-18(17(14)25)15-16-19(21-13-9-5-4-8-12(13)20-16)23(22-15)11-6-2-1-3-7-11/h1-9,14,17-18,24-25H,10H2/t14-,17+,18+/m1/s1

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Potential Energy
Epot(MMFF94)=160.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.362 g/mol  logS: -3.90341  SlogP: 1.8573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711953  Sterimol/B1: 2.42254  Sterimol/B2: 3.23859  Sterimol/B3: 3.76076
  Sterimol/B4: 11.8909  Sterimol/L: 14.5982 
 
 Surface and Volume Properties
  Accessible surface: 602.498  Positive charged surface: 377.548  Negative charged surface: 224.949  Volume: 318.875
  Hydrophobic surface: 459.581  Hydrophilic surface: 142.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.