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NCID-ZINC01565141

 MMsINC code: MMs02226736
Type: Neutral
Formula: C10H8N2O5
SMILES:   O(C(C#N)c1ccccc1[N+](=O)[O-])C(OC)=O
InChI:   InChI=1/C10H8N2O5/c1-16-10(13)17-9(6-11)7-4-2-3-5-8(7)12(14)15/h2-5,9H,1H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5021 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: 0.0807142  Sterimol/B1: 2.48362  Sterimol/B2: 4.05891  Sterimol/B3: 5.12046
  Sterimol/B4: 5.29219  Sterimol/L: 13.0065 
 
 Surface and Volume Properties
  Accessible surface: 429.652  Positive charged surface: 214.086  Negative charged surface: 215.566  Volume: 201
  Hydrophobic surface: 250.163  Hydrophilic surface: 179.489
 
 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.