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NCID-ZINC05601901

 MMsINC code: MMs02479501
Type: Neutral
Formula: C10H10N2O4
SMILES:   O=C(Nc1ccccc1[N+](=O)[O-])\C=C(/O)\C
InChI:   InChI=1/C10H10N2O4/c1-7(13)6-10(14)11-8-4-2-3-5-9(8)12(15)16/h2-6,13H,1H3,(H,11,14)/b7-6-

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Potential Energy
Epot(MMFF94)=58.2151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.2 g/mol  logS: -2.56446  SlogP: 1.9951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161462  Sterimol/B1: 2.25493  Sterimol/B2: 2.56314  Sterimol/B3: 4.61922
  Sterimol/B4: 4.64574  Sterimol/L: 13.1891 
 
 Surface and Volume Properties
  Accessible surface: 420.345  Positive charged surface: 198.948  Negative charged surface: 221.397  Volume: 192.75
  Hydrophobic surface: 282.768  Hydrophilic surface: 137.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02479502
NCID-ZINC05601901


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MMs02479504
NCID-ZINC05601901