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CHEMBLOCK-ZINC04401921

 MMsINC code: MMs00550010
Type: Neutral
Formula: C7H6N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NN=C
InChI:   InChI=1/C7H6N4O4/c1-8-9-6-3-2-5(10(12)13)4-7(6)11(14)15/h2-4,9H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.149 g/mol  logS: -2.52067  SlogP: 1.5305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00557819  Sterimol/B1: 2.39472  Sterimol/B2: 2.45767  Sterimol/B3: 3.14709
  Sterimol/B4: 5.96169  Sterimol/L: 12.3988 
 
 Surface and Volume Properties
  Accessible surface: 375.987  Positive charged surface: 168.147  Negative charged surface: 207.84  Volume: 165.75
  Hydrophobic surface: 152.181  Hydrophilic surface: 223.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.