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CHEMBRIDGE-ZINC04953679

 MMsINC code: MMs00814368
Type: Neutral
Formula: C16H11N3O2
SMILES:   Oc1cc(O)ccc1\C=C(\C#N)/c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C16H11N3O2/c17-9-11(7-10-5-6-12(20)8-15(10)21)16-18-13-3-1-2-4-14(13)19-16/h1-8,20-21H,(H,18,19)/b11-7+

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Potential Energy
Epot(MMFF94)=73.2592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.283 g/mol  logS: -3.54674  SlogP: 3.03828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134848  Sterimol/B1: 2.65514  Sterimol/B2: 2.81409  Sterimol/B3: 4.48548
  Sterimol/B4: 4.7688  Sterimol/L: 16.6421 
 
 Surface and Volume Properties
  Accessible surface: 510.288  Positive charged surface: 282.668  Negative charged surface: 227.62  Volume: 256.5
  Hydrophobic surface: 323.457  Hydrophilic surface: 186.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.