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ACROSORGANICS-ZINC00281554

 MMsINC code: MMs00006620
Type: Neutral
Formula: C8H3N3O2
SMILES:   O=[N+]([O-])c1cccc(C#N)c1C#N
InChI:   InChI=1/C8H3N3O2/c9-4-6-2-1-3-8(11(12)13)7(6)5-10/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.131 g/mol  logS: -2.87697  SlogP: 1.33817  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.41373e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0988  Sterimol/B3: 2.55665
  Sterimol/B4: 7.24702  Sterimol/L: 10.5401 
 
 Surface and Volume Properties
  Accessible surface: 335.111  Positive charged surface: 122.456  Negative charged surface: 212.655  Volume: 146.625
  Hydrophobic surface: 129.745  Hydrophilic surface: 205.366
 
 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.