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PUBCHEM-ZINC06384780

 MMsINC code: MMs03699059
Type: Neutral
Formula: C10H8N2O5
SMILES:   O(C(C#N)c1cc([N+](=O)[O-])ccc1)C(OC)=O
InChI:   InChI=1/C10H8N2O5/c1-16-10(13)17-9(6-11)7-3-2-4-8(5-7)12(14)15/h2-5,9H,1H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.183 g/mol  logS: -3.01103  SlogP: 2.03798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997968  Sterimol/B1: 2.14812  Sterimol/B2: 4.40929  Sterimol/B3: 4.41501
  Sterimol/B4: 6.21216  Sterimol/L: 14.1915 
 
 Surface and Volume Properties
  Accessible surface: 437.507  Positive charged surface: 216.26  Negative charged surface: 221.247  Volume: 201.25
  Hydrophobic surface: 234.123  Hydrophilic surface: 203.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.