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AURORAFEINCHEMIE-ZINC05390993

 MMsINC code: MMs00475076
Type: Neutral
Formula: C13H10N2O4
SMILES:   OC(=O)c1cccc([N+](=O)[O-])c1Nc1ccccc1
InChI:   InChI=1/C13H10N2O4/c16-13(17)10-7-4-8-11(15(18)19)12(10)14-9-5-2-1-3-6-9/h1-8,14H,(H,16,17)

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Potential Energy
Epot(MMFF94)=98.3221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.233 g/mol  logS: -3.76483  SlogP: 3.0366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190466  Sterimol/B1: 3.0748  Sterimol/B2: 4.575  Sterimol/B3: 5.36997
  Sterimol/B4: 5.69815  Sterimol/L: 12.1204 
 
 Surface and Volume Properties
  Accessible surface: 440.321  Positive charged surface: 218.755  Negative charged surface: 221.566  Volume: 226.75
  Hydrophobic surface: 279.586  Hydrophilic surface: 160.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00475077
AURORAFEINCHEMIE-ZINC05390993