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NCID-ZINC01836622

 MMsINC code: MMs02370887
Type: Neutral
Formula: C16H8N6O6
SMILES:   o1[n+]([O-])c2c(n1)c(nnc2-c1ccc([N+](=O)[O-])cc1)-c1ccc([N+]
(=O)[O-])cc1
InChI:   InChI=1/C16H8N6O6/c23-20(24)11-5-1-9(2-6-11)13-15-16(22(27)28-19-15)14(18-17-13)10-3-7-12(8-4-10)21(25)26/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.276 g/mol  logS: -7.27832  SlogP: 2.4016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023479  Sterimol/B1: 2.097  Sterimol/B2: 2.47517  Sterimol/B3: 3.50106
  Sterimol/B4: 6.07631  Sterimol/L: 19.1796 
 
 Surface and Volume Properties
  Accessible surface: 560.883  Positive charged surface: 169.647  Negative charged surface: 381.416  Volume: 294.875
  Hydrophobic surface: 292.546  Hydrophilic surface: 268.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.