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CHEMBLOCK-ZINC06668079

 MMsINC code: MMs00582241
Type: Neutral
Formula: C16H10N2O5
SMILES:   Oc1cc2N\C(=C\C(=O)c3ccc([N+](=O)[O-])cc3)\C(=O)c2cc1
InChI:   InChI=1/C16H10N2O5/c19-11-5-6-12-13(7-11)17-14(16(12)21)8-15(20)9-1-3-10(4-2-9)18(22)23/h1-8,17,19H/b14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.265 g/mol  logS: -4.73399  SlogP: 2.6754  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00266159  Sterimol/B1: 2.097  Sterimol/B2: 2.55897  Sterimol/B3: 2.69821
  Sterimol/B4: 5.16653  Sterimol/L: 18.1614 
 
 Surface and Volume Properties
  Accessible surface: 515.385  Positive charged surface: 247.036  Negative charged surface: 268.349  Volume: 261
  Hydrophobic surface: 300.144  Hydrophilic surface: 215.241
 
 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.