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CHEMSTAR-ZINC04016551

 MMsINC code: MMs01087569
Type: Neutral
Formula: C12H7N5O5
SMILES:   o1nc2c(n1)ccc(Nc1ccc([N+](=O)[O-])cc1)c2[N+](=O)[O-]
InChI:   InChI=1/C12H7N5O5/c18-16(19)8-3-1-7(2-4-8)13-10-6-5-9-11(15-22-14-9)12(10)17(20)21/h1-6,13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.218 g/mol  logS: -5.04031  SlogP: 2.7828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466965  Sterimol/B1: 2.11785  Sterimol/B2: 3.40965  Sterimol/B3: 4.08606
  Sterimol/B4: 5.85837  Sterimol/L: 14.8888 
 
 Surface and Volume Properties
  Accessible surface: 466.194  Positive charged surface: 170.128  Negative charged surface: 296.066  Volume: 232.625
  Hydrophobic surface: 196.114  Hydrophilic surface: 270.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.