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NCID-ZINC05552053

 MMsINC code: MMs02474510
Type: Neutral
Formula: C14H12N2O3
SMILES:   O1Cc2c([N+]([O-])=[N+]([O-])c3c(C1)cccc3)cccc2
InChI:   InChI=1/C14H12N2O3/c17-15-13-7-3-1-5-11(13)9-19-10-12-6-2-4-8-14(12)16(15)18/h1-8H,9-10H2/b16-15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=220.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.261 g/mol  logS: -4.18286  SlogP: 3.6856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801865  Sterimol/B1: 3.20248  Sterimol/B2: 3.29023  Sterimol/B3: 3.38561
  Sterimol/B4: 5.04556  Sterimol/L: 13.1709 
 
 Surface and Volume Properties
  Accessible surface: 442.942  Positive charged surface: 226.806  Negative charged surface: 216.136  Volume: 233
  Hydrophobic surface: 350.202  Hydrophilic surface: 92.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.