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PUBCHEM-ZINC00528509

 MMsINC code: MMs02700025
Type: Neutral
Formula: C16H9N3O2
SMILES:   O=[N+]([O-])c1cc(ccc1)\C=C(\C#N)/c1ccc(cc1)C#N
InChI:   InChI=1/C16H9N3O2/c17-10-12-4-6-14(7-5-12)15(11-18)8-13-2-1-3-16(9-13)19(20)21/h1-9H/b15-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.267 g/mol  logS: -5.16028  SlogP: 3.53067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155581  Sterimol/B1: 2.097  Sterimol/B2: 4.16915  Sterimol/B3: 5.11111
  Sterimol/B4: 7.76435  Sterimol/L: 13.1212 
 
 Surface and Volume Properties
  Accessible surface: 490.134  Positive charged surface: 211.049  Negative charged surface: 279.085  Volume: 255.625
  Hydrophobic surface: 255.49  Hydrophilic surface: 234.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.