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PUBCHEM-ZINC00569907

 MMsINC code: MMs02706170
Type: Neutral
Formula: C18H14N4O3
SMILES:   Oc1c(ccc(O)c1O)-c1n[nH]cc1-c1cn(nc1)-c1ccccc1
InChI:   InChI=1/C18H14N4O3/c23-15-7-6-13(17(24)18(15)25)16-14(9-19-21-16)11-8-20-22(10-11)12-4-2-1-3-5-12/h1-10,23-25H,(H,19,21)

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Potential Energy
Epot(MMFF94)=102.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.335 g/mol  logS: -3.71054  SlogP: 3.0462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660264  Sterimol/B1: 3.11752  Sterimol/B2: 3.86701  Sterimol/B3: 4.64369
  Sterimol/B4: 6.97175  Sterimol/L: 15.9947 
 
 Surface and Volume Properties
  Accessible surface: 567.619  Positive charged surface: 327.653  Negative charged surface: 235.768  Volume: 302.875
  Hydrophobic surface: 328.231  Hydrophilic surface: 239.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.