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PUBCHEM-ZINC05018329

 MMsINC code: MMs03189854
Type: Neutral
Formula: C7H3N3O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1C#N
InChI:   InChI=1/C7H3N3O4/c8-4-5-1-2-6(9(11)12)3-7(5)10(13)14/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.118 g/mol  logS: -3.31627  SlogP: 1.37468  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.87798e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0985  Sterimol/B3: 2.93291
  Sterimol/B4: 5.93606  Sterimol/L: 11.1765 
 
 Surface and Volume Properties
  Accessible surface: 338.807  Positive charged surface: 101.061  Negative charged surface: 237.746  Volume: 146.625
  Hydrophobic surface: 116.263  Hydrophilic surface: 222.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.