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ENAMINE-ZINC05446605

 MMsINC code: MMs01614677
Type: Neutral
Formula: C17H14N6O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1N\N=C\c1cn(nc1C)-c1ccccc1
InChI:   InChI=1/C17H14N6O4/c1-12-13(11-21(20-12)14-5-3-2-4-6-14)10-18-19-16-8-7-15(22(24)25)9-17(16)23(26)27/h2-11,19H,1H3/b18-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.337 g/mol  logS: -5.05467  SlogP: 3.44312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00260453  Sterimol/B1: 2.47308  Sterimol/B2: 2.49917  Sterimol/B3: 2.50392
  Sterimol/B4: 7.25839  Sterimol/L: 20.2544 
 
 Surface and Volume Properties
  Accessible surface: 605.773  Positive charged surface: 256.085  Negative charged surface: 349.688  Volume: 319.875
  Hydrophobic surface: 387.607  Hydrophilic surface: 218.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.