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NCID-ZINC01585726

 MMsINC code: MMs02242032
Type: Neutral
Formula: C9H5N3O3
SMILES:   O=C1N(O)c2c([N+]([O-])=C1C#N)cccc2
InChI:   InChI=1/C9H5N3O3/c10-5-8-9(13)12(15)7-4-2-1-3-6(7)11(8)14/h1-4,15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.157 g/mol  logS: -2.7055  SlogP: 0.528784  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.18014e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09851  Sterimol/B3: 4.20407
  Sterimol/B4: 4.98867  Sterimol/L: 11.5274 
 
 Surface and Volume Properties
  Accessible surface: 357.678  Positive charged surface: 150.301  Negative charged surface: 207.377  Volume: 168.875
  Hydrophobic surface: 168.523  Hydrophilic surface: 189.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.