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ASINEX-ZINC00260936

 MMsINC code: MMs00101820
Type: Neutral
Formula: C14H12N4O5
SMILES:   O(CC(=O)NNC(=O)c1cccnc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H12N4O5/c19-13(16-17-14(20)10-2-1-7-15-8-10)9-23-12-5-3-11(4-6-12)18(21)22/h1-8H,9H2,(H,16,19)(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.273 g/mol  logS: -3.19231  SlogP: 0.8298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00172121  Sterimol/B1: 2.37398  Sterimol/B2: 2.37612  Sterimol/B3: 3.20221
  Sterimol/B4: 4.60225  Sterimol/L: 20.1958 
 
 Surface and Volume Properties
  Accessible surface: 545.588  Positive charged surface: 290.228  Negative charged surface: 255.359  Volume: 269.875
  Hydrophobic surface: 339.771  Hydrophilic surface: 205.817
 
 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.