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PUBCHEM-ZINC00263224

 MMsINC code: MMs02647621
Type: Neutral
Formula: C14H16N4O4
SMILES:   Oc1cc(O)ccc1\C=N\NC(=O)CCc1c([nH]nc1O)C
InChI:   InChI=1/C14H16N4O4/c1-8-11(14(22)18-16-8)4-5-13(21)17-15-7-9-2-3-10(19)6-12(9)20/h2-3,6-7,19-20H,4-5H2,1H3,(H,17,21)(H2,16,18,22)/b15-7+

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Potential Energy
Epot(MMFF94)=72.5947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.306 g/mol  logS: -1.45638  SlogP: 0.91779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550932  Sterimol/B1: 2.37435  Sterimol/B2: 2.42609  Sterimol/B3: 4.86893
  Sterimol/B4: 5.94756  Sterimol/L: 18.244 
 
 Surface and Volume Properties
  Accessible surface: 555.997  Positive charged surface: 362.476  Negative charged surface: 193.522  Volume: 276.625
  Hydrophobic surface: 267.069  Hydrophilic surface: 288.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs02647622
PUBCHEM-ZINC00263224