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CHEMSTAR-ZINC02785244

 MMsINC code: MMs01082336
Type: Neutral
Formula: C11H9N3O4
SMILES:   Oc1ccc(cc1[N+](=O)[O-])\C=C(/C(=O)NC)\C#N
InChI:   InChI=1/C11H9N3O4/c1-13-11(16)8(6-12)4-7-2-3-10(15)9(5-7)14(17)18/h2-5,15H,1H3,(H,13,16)/b8-4+

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Potential Energy
Epot(MMFF94)=65.2606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.21 g/mol  logS: -2.85207  SlogP: 0.953384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244419  Sterimol/B1: 2.55962  Sterimol/B2: 3.2964  Sterimol/B3: 4.31445
  Sterimol/B4: 4.35139  Sterimol/L: 14.8205 
 
 Surface and Volume Properties
  Accessible surface: 447.547  Positive charged surface: 242.219  Negative charged surface: 205.328  Volume: 213.75
  Hydrophobic surface: 220.843  Hydrophilic surface: 226.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.