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PUBCHEM-ZINC00216003

 MMsINC code: MMs02640794
Type: Neutral
Formula: C14H12N4O5
SMILES:   O(C)c1ccc(cc1[N+](=O)[O-])C(=O)NNC(=O)c1ccncc1
InChI:   InChI=1/C14H12N4O5/c1-23-12-3-2-10(8-11(12)18(21)22)14(20)17-16-13(19)9-4-6-15-7-5-9/h2-8H,1H3,(H,16,19)(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.273 g/mol  logS: -3.16587  SlogP: 1.0732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00219453  Sterimol/B1: 2.13793  Sterimol/B2: 2.37428  Sterimol/B3: 2.37582
  Sterimol/B4: 7.08652  Sterimol/L: 17.5687 
 
 Surface and Volume Properties
  Accessible surface: 533.564  Positive charged surface: 310.191  Negative charged surface: 223.373  Volume: 270.375
  Hydrophobic surface: 345.059  Hydrophilic surface: 188.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.