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CHEMBLOCK-ZINC04354483

 MMsINC code: MMs00548662
Type: Neutral
Formula: C15H10N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1-c1[nH]nc(c1)-c1ccccc1
InChI:   InChI=1/C15H10N4O4/c20-18(21)11-6-7-12(15(8-11)19(22)23)14-9-13(16-17-14)10-4-2-1-3-5-10/h1-9H,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.269 g/mol  logS: -6.19174  SlogP: 3.5601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277254  Sterimol/B1: 2.6464  Sterimol/B2: 3.192  Sterimol/B3: 3.30864
  Sterimol/B4: 5.62183  Sterimol/L: 16.8662 
 
 Surface and Volume Properties
  Accessible surface: 514.406  Positive charged surface: 213.359  Negative charged surface: 301.047  Volume: 263.375
  Hydrophobic surface: 317.098  Hydrophilic surface: 197.308
 
 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.