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PUBCHEM-ZINC06117042

 MMsINC code: MMs03546025
Type: Neutral
Formula: C16H13N3O2
SMILES:   OC1c2c(-c3nc(nn3C1)-c1cc(O)ccc1)cccc2
InChI:   InChI=1/C16H13N3O2/c20-11-5-3-4-10(8-11)15-17-16-13-7-2-1-6-12(13)14(21)9-19(16)18-15/h1-8,14,20-21H,9H2/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=64.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.299 g/mol  logS: -4.80662  SlogP: 2.7266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221753  Sterimol/B1: 2.5521  Sterimol/B2: 3.00639  Sterimol/B3: 3.49946
  Sterimol/B4: 7.23133  Sterimol/L: 15.2468 
 
 Surface and Volume Properties
  Accessible surface: 509.265  Positive charged surface: 308.115  Negative charged surface: 201.15  Volume: 259.125
  Hydrophobic surface: 382.06  Hydrophilic surface: 127.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.