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IBS-ZINC02198267

 MMsINC code: MMs01799618
Type: Neutral
Formula: C15H11N3O2
SMILES:   o1nc(nc1-c1ccccc1C(=O)N)-c1ccccc1
InChI:   InChI=1/C15H11N3O2/c16-13(19)11-8-4-5-9-12(11)15-17-14(18-20-15)10-6-2-1-3-7-10/h1-9H,(H2,16,19)

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Potential Energy
Epot(MMFF94)=81.1518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.272 g/mol  logS: -6.28969  SlogP: 2.5025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420994  Sterimol/B1: 2.74857  Sterimol/B2: 3.69733  Sterimol/B3: 4.56513
  Sterimol/B4: 5.13339  Sterimol/L: 15.2422 
 
 Surface and Volume Properties
  Accessible surface: 482.423  Positive charged surface: 262.281  Negative charged surface: 220.142  Volume: 244.875
  Hydrophobic surface: 353.042  Hydrophilic surface: 129.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.