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IBS-ZINC01767425

 MMsINC code: MMs01773431
Type: Neutral
Formula: C17H12N6O5
SMILES:   O=C(N\N=C\c1ccc([N+](=O)[O-])cc1)c1n[nH]c(c1)-c1cc([N+](=O)[
O-])ccc1
InChI:   InChI=1/C17H12N6O5/c24-17(21-18-10-11-4-6-13(7-5-11)22(25)26)16-9-15(19-20-16)12-2-1-3-14(8-12)23(27)28/h1-10H,(H,19,20)(H,21,24)/b18-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.32 g/mol  logS: -6.10275  SlogP: 2.657  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.42171e-07  Sterimol/B1: 2.09741  Sterimol/B2: 2.10287  Sterimol/B3: 2.52516
  Sterimol/B4: 6.35779  Sterimol/L: 22.8534 
 
 Surface and Volume Properties
  Accessible surface: 625.832  Positive charged surface: 261.613  Negative charged surface: 364.219  Volume: 319.375
  Hydrophobic surface: 317.73  Hydrophilic surface: 308.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.