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CHEMBLOCK-ZINC03158525

 MMsINC code: MMs00537290
Type: Neutral
Formula: C18H9N3O7
SMILES:   Oc1ccc(N2C(=O)c3c4c(ccc([N+](=O)[O-])c4c([N+](=O)[O-])cc3)C2
=O)cc1
InChI:   InChI=1/C18H9N3O7/c22-10-3-1-9(2-4-10)19-17(23)11-5-7-13(20(25)26)16-14(21(27)28)8-6-12(15(11)16)18(19)24/h1-8,22H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.284 g/mol  logS: -6.85498  SlogP: 3.1624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494497  Sterimol/B1: 2.41887  Sterimol/B2: 4.81742  Sterimol/B3: 4.83599
  Sterimol/B4: 4.85738  Sterimol/L: 16.1483 
 
 Surface and Volume Properties
  Accessible surface: 531.896  Positive charged surface: 219.207  Negative charged surface: 304.594  Volume: 299.625
  Hydrophobic surface: 299.718  Hydrophilic surface: 232.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.