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IBS-ZINC04908019

 MMsINC code: MMs01907347
Type: Neutral
Formula: C16H12N4O4
SMILES:   Oc1ccc([N+](=O)[O-])cc1\C=N\NC(=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H12N4O4/c21-15-6-5-11(20(23)24)7-10(15)8-18-19-16(22)13-9-17-14-4-2-1-3-12(13)14/h1-9,17,21H,(H,19,22)/b18-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.296 g/mol  logS: -4.25633  SlogP: 2.5456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000852714  Sterimol/B1: 2.12273  Sterimol/B2: 2.16629  Sterimol/B3: 2.63144
  Sterimol/B4: 6.04993  Sterimol/L: 19.1634 
 
 Surface and Volume Properties
  Accessible surface: 555.225  Positive charged surface: 272.85  Negative charged surface: 276.532  Volume: 281.75
  Hydrophobic surface: 323.338  Hydrophilic surface: 231.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.