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NCID-ZINC01617471

 MMsINC code: MMs02266630
Type: Neutral
Formula: C16H13N3O2
SMILES:   O1C(=N\C(=C/c2cc(N)ccc2)\C1=O)c1ccc(N)cc1
InChI:   InChI=1/C16H13N3O2/c17-12-6-4-11(5-7-12)15-19-14(16(20)21-15)9-10-2-1-3-13(18)8-10/h1-9H,17-18H2/b14-9-

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Potential Energy
Epot(MMFF94)=96.2783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.299 g/mol  logS: -4.49877  SlogP: 2.1955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000453446  Sterimol/B1: 2.15069  Sterimol/B2: 2.23198  Sterimol/B3: 2.54499
  Sterimol/B4: 7.93283  Sterimol/L: 16.3288 
 
 Surface and Volume Properties
  Accessible surface: 512.379  Positive charged surface: 294.738  Negative charged surface: 217.641  Volume: 262.375
  Hydrophobic surface: 309.348  Hydrophilic surface: 203.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.