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NANOSIN-ZINC01877823

 MMsINC code: MMs02199270
Type: Neutral
Formula: C16H12N4O4
SMILES:   Oc1ccc([N+](=O)[O-])cc1\C=N\N=C\1/c2cc(ccc2NC/1=O)C
InChI:   InChI=1/C16H12N4O4/c1-9-2-4-13-12(6-9)15(16(22)18-13)19-17-8-10-7-11(20(23)24)3-5-14(10)21/h2-8,21H,1H3,(H,18,19,22)/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.296 g/mol  logS: -5.04483  SlogP: 2.38412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00310523  Sterimol/B1: 2.08431  Sterimol/B2: 2.50637  Sterimol/B3: 2.52034
  Sterimol/B4: 6.93464  Sterimol/L: 17.8198 
 
 Surface and Volume Properties
  Accessible surface: 550.497  Positive charged surface: 304.825  Negative charged surface: 245.672  Volume: 282.5
  Hydrophobic surface: 338.77  Hydrophilic surface: 211.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.