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NANOSIN-ZINC03897417

 MMsINC code: MMs02203358
Type: Neutral
Formula: C12H9N5O4
SMILES:   O=[N+]([O-])c1cc(N=NNc2ccc([N+](=O)[O-])cc2)ccc1
InChI:   InChI=1/C12H9N5O4/c18-16(19)11-6-4-9(5-7-11)13-15-14-10-2-1-3-12(8-10)17(20)21/h1-8H,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.235 g/mol  logS: -4.55543  SlogP: 3.6138  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.03737e-07  Sterimol/B1: 2.09795  Sterimol/B2: 2.10255  Sterimol/B3: 2.56086
  Sterimol/B4: 6.00096  Sterimol/L: 17.905 
 
 Surface and Volume Properties
  Accessible surface: 501.282  Positive charged surface: 180.381  Negative charged surface: 320.901  Volume: 238.625
  Hydrophobic surface: 311.329  Hydrophilic surface: 189.953
 
 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.