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NANOSIN-ZINC04662098

 MMsINC code: MMs02209384
Type: Neutral
Formula: C12H10N2O4
SMILES:   OC(=O)c1c2[nH]cc(c2ccc1)\C=C(/[N+](=O)[O-])\C
InChI:   InChI=1/C12H10N2O4/c1-7(14(17)18)5-8-6-13-11-9(8)3-2-4-10(11)12(15)16/h2-6,13H,1H3,(H,15,16)/b7-5+

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Potential Energy
Epot(MMFF94)=66.8093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.222 g/mol  logS: -2.95718  SlogP: 2.5036  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0174726  Sterimol/B1: 2.15943  Sterimol/B2: 2.79432  Sterimol/B3: 3.05947
  Sterimol/B4: 6.04444  Sterimol/L: 14.4055 
 
 Surface and Volume Properties
  Accessible surface: 428.371  Positive charged surface: 195.666  Negative charged surface: 227.631  Volume: 212.75
  Hydrophobic surface: 222.809  Hydrophilic surface: 205.562
 
 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


MMs02209385
NANOSIN-ZINC04662098