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PUBCHEM-ZINC06933336

 MMsINC code: MMs03906613
Type: Neutral
Formula: C15H12N4O4
SMILES:   OC=1N(C)C(=O)C(C#N)=C(C)C=1\C=N\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H12N4O4/c1-9-12(7-16)14(20)18(2)15(21)13(9)8-17-10-3-5-11(6-4-10)19(22)23/h3-6,8,21H,1-2H3/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.285 g/mol  logS: -4.016  SlogP: 2.37878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302598  Sterimol/B1: 2.32527  Sterimol/B2: 2.45903  Sterimol/B3: 3.23988
  Sterimol/B4: 7.38881  Sterimol/L: 16.1239 
 
 Surface and Volume Properties
  Accessible surface: 531.181  Positive charged surface: 282.394  Negative charged surface: 248.787  Volume: 274.75
  Hydrophobic surface: 309.429  Hydrophilic surface: 221.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.