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NCID-ZINC01581019

 MMsINC code: MMs02238446
Type: Neutral
Formula: C13H7NO3
SMILES:   O=C1c2c(cc([N+](=O)[O-])cc2)-c2c1cccc2
InChI:   InChI=1/C13H7NO3/c15-13-10-4-2-1-3-9(10)12-7-8(14(16)17)5-6-11(12)13/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.203 g/mol  logS: -5.0288  SlogP: 2.8062  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.70619e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.0987  Sterimol/B3: 2.89164
  Sterimol/B4: 6.38065  Sterimol/L: 13.2875 
 
 Surface and Volume Properties
  Accessible surface: 404.624  Positive charged surface: 160.951  Negative charged surface: 232.148  Volume: 198.5
  Hydrophobic surface: 276.681  Hydrophilic surface: 127.943
 
 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.