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CHEMBLOCK-ZINC04771004

 MMsINC code: MMs00578476
Type: Neutral
Formula: C16H13N3O5
SMILES:   O1C2C3C(C(C(C3)C2)c2onc(n2)-c2ccc([N+](=O)[O-])cc2)C1=O
InChI:   InChI=1/C16H13N3O5/c20-16-13-10-5-8(6-11(10)23-16)12(13)15-17-14(18-24-15)7-1-3-9(4-2-7)19(21)22/h1-4,8,10-13H,5-6H2/t8-,10+,11-,12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=70.4067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.296 g/mol  logS: -5.05092  SlogP: 2.3098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607683  Sterimol/B1: 2.80955  Sterimol/B2: 4.08634  Sterimol/B3: 4.70472
  Sterimol/B4: 4.86671  Sterimol/L: 16.9324 
 
 Surface and Volume Properties
  Accessible surface: 526.188  Positive charged surface: 265.276  Negative charged surface: 260.912  Volume: 274.5
  Hydrophobic surface: 322.394  Hydrophilic surface: 203.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.