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CHEMBLOCK-ZINC04557730

 MMsINC code: MMs00556623
Type: Ionized
Formula: C10H5N4O3-
SMILES:   Oc1ccc(NN=C(C#N)C#N)cc1C(=O)[O-]
InChI:   InChI=1/C10H6N4O3/c11-4-7(5-12)14-13-6-1-2-9(15)8(3-6)10(16)17/h1-3,13,15H,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.175 g/mol  logS: -2.16045  SlogP: -0.429232  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.06882e-08  Sterimol/B1: 2.09756  Sterimol/B2: 2.09799  Sterimol/B3: 3.00172
  Sterimol/B4: 5.8854  Sterimol/L: 13.8269 
 
 Surface and Volume Properties
  Accessible surface: 417.757  Positive charged surface: 174.813  Negative charged surface: 242.944  Volume: 194.375
  Hydrophobic surface: 120.39  Hydrophilic surface: 297.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs00556622
CHEMBLOCK-ZINC04557730