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CHEMBLOCK-ZINC04625485

 MMsINC code: MMs00565276
Type: Neutral
Formula: C14H10N6O4
SMILES:   O=[N+]([O-])c1cc(N=Nc2n[nH]c3c2ccc([N+](=O)[O-])c3)c(cc1)C
InChI:   InChI=1/C14H10N6O4/c1-8-2-3-9(19(21)22)6-12(8)15-17-14-11-5-4-10(20(23)24)7-13(11)16-18-14/h2-7H,1H3,(H,16,18)/b17-15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.272 g/mol  logS: -5.61259  SlogP: 4.10312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731967  Sterimol/B1: 2.49184  Sterimol/B2: 3.2979  Sterimol/B3: 3.60998
  Sterimol/B4: 7.38802  Sterimol/L: 15.236 
 
 Surface and Volume Properties
  Accessible surface: 502.706  Positive charged surface: 200.377  Negative charged surface: 299.311  Volume: 266.25
  Hydrophobic surface: 303.143  Hydrophilic surface: 199.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.