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PUBCHEM-ZINC06184213

 MMsINC code: MMs03585590
Type: Neutral
Formula: C15H14N4O5
SMILES:   Oc1c(\C=N\NC(=O)c2ccc([N+](=O)[O-])cc2)c(cnc1C)CO
InChI:   InChI=1/C15H14N4O5/c1-9-14(21)13(11(8-20)6-16-9)7-17-18-15(22)10-2-4-12(5-3-10)19(23)24/h2-7,20-21H,8H2,1H3,(H,18,22)/b17-7+

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Potential Energy
Epot(MMFF94)=117.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.3 g/mol  logS: -2.7927  SlogP: 1.52642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00522455  Sterimol/B1: 2.10079  Sterimol/B2: 2.46325  Sterimol/B3: 2.51723
  Sterimol/B4: 8.57906  Sterimol/L: 17.4827 
 
 Surface and Volume Properties
  Accessible surface: 563.426  Positive charged surface: 331.608  Negative charged surface: 231.818  Volume: 289.5
  Hydrophobic surface: 322.083  Hydrophilic surface: 241.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.