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CHEMSTAR-ZINC03163839

 MMsINC code: MMs01085188
Type: Ionized
Formula: C10H5N4O2-
SMILES:   O=C([O-])c1ccc(NN=C(C#N)C#N)cc1
InChI:   InChI=1/C10H6N4O2/c11-5-9(6-12)14-13-8-3-1-7(2-4-8)10(15)16/h1-4,13H,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.176 g/mol  logS: -2.5224  SlogP: -0.134832  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.42948e-07  Sterimol/B1: 2.09772  Sterimol/B2: 2.09809  Sterimol/B3: 2.95911
  Sterimol/B4: 5.49734  Sterimol/L: 13.7597 
 
 Surface and Volume Properties
  Accessible surface: 417.909  Positive charged surface: 175.447  Negative charged surface: 242.462  Volume: 190.625
  Hydrophobic surface: 145.222  Hydrophilic surface: 272.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01085187
CHEMSTAR-ZINC03163839