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ASINEX-ZINC05001317

 MMsINC code: MMs00430459
Type: Neutral
Formula: C17H12N4O5
SMILES:   Oc1cc(-c2nc(N)c([N+](=O)[O-])c(c2)-c2ccccc2)c([N+](=O)[O-])c
c1
InChI:   InChI=1/C17H12N4O5/c18-17-16(21(25)26)12(10-4-2-1-3-5-10)9-14(19-17)13-8-11(22)6-7-15(13)20(23)24/h1-9,22H,(H2,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.306 g/mol  logS: -6.19895  SlogP: 3.5198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406458  Sterimol/B1: 3.05201  Sterimol/B2: 3.05624  Sterimol/B3: 3.42569
  Sterimol/B4: 7.6888  Sterimol/L: 14.6612 
 
 Surface and Volume Properties
  Accessible surface: 551.097  Positive charged surface: 249.058  Negative charged surface: 292.59  Volume: 297.375
  Hydrophobic surface: 305.717  Hydrophilic surface: 245.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.