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ASINEX-ZINC04903889

 MMsINC code: MMs00400070
Type: Neutral
Formula: C13H10N2O4
SMILES:   OC(=O)c1ccccc1Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H10N2O4/c16-13(17)11-3-1-2-4-12(11)14-9-5-7-10(8-6-9)15(18)19/h1-8,14H,(H,16,17)

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Potential Energy
Epot(MMFF94)=92.0538 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: 0.179445  Sterimol/B1: 3.40127  Sterimol/B2: 3.602  Sterimol/B3: 4.89421
  Sterimol/B4: 5.74246  Sterimol/L: 13.7421 
 
 Surface and Volume Properties
  Accessible surface: 448.344  Positive charged surface: 223.984  Negative charged surface: 224.36  Volume: 225.75
  Hydrophobic surface: 272.237  Hydrophilic surface: 176.107
 
 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


MMs00400071
ASINEX-ZINC04903889