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NCID-ZINC01706444

 MMsINC code: MMs02334929
Type: Neutral
Formula: C13H8N2O3
SMILES:   O=C1c2cc([N+](=O)[O-])ccc2-c2c1cccc2N
InChI:   InChI=1/C13H8N2O3/c14-11-3-1-2-9-12(11)8-5-4-7(15(17)18)6-10(8)13(9)16/h1-6H,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.218 g/mol  logS: -4.74968  SlogP: 2.3884  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.76154e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09832  Sterimol/B3: 4.20563
  Sterimol/B4: 5.106  Sterimol/L: 13.3862 
 
 Surface and Volume Properties
  Accessible surface: 413.57  Positive charged surface: 177.646  Negative charged surface: 224.473  Volume: 209.5
  Hydrophobic surface: 241.056  Hydrophilic surface: 172.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.