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PUBCHEM-ZINC03122176

 MMsINC code: MMs02996765
Type: Neutral
Formula: C15H14N2O3
SMILES:   OC(C\N=C\c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H14N2O3/c18-15(11-16-10-12-4-2-1-3-5-12)13-6-8-14(9-7-13)17(19)20/h1-10,15,18H,11H2/b16-10+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.288 g/mol  logS: -3.84135  SlogP: 2.8428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252284  Sterimol/B1: 2.69441  Sterimol/B2: 3.09419  Sterimol/B3: 3.81977
  Sterimol/B4: 3.87544  Sterimol/L: 17.8007 
 
 Surface and Volume Properties
  Accessible surface: 519.702  Positive charged surface: 264.511  Negative charged surface: 255.19  Volume: 257.375
  Hydrophobic surface: 377.758  Hydrophilic surface: 141.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02996766
PUBCHEM-ZINC03122176