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NCID-ZINC04537293

 MMsINC code: MMs02390599
Type: Ionized
Formula: C10H5N4O2-
SMILES:   O=C([O-])c1ccccc1N=NC(C#N)C#N
InChI:   InChI=1/C10H6N4O2/c11-5-7(6-12)13-14-9-4-2-1-3-8(9)10(15)16/h1-4,7H,(H,15,16)/p-1/b14-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.176 g/mol  logS: -2.43841  SlogP: 0.549568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705183  Sterimol/B1: 3.08968  Sterimol/B2: 3.64858  Sterimol/B3: 3.77684
  Sterimol/B4: 5.3823  Sterimol/L: 12.0128 
 
 Surface and Volume Properties
  Accessible surface: 407.006  Positive charged surface: 170.223  Negative charged surface: 236.783  Volume: 190
  Hydrophobic surface: 180.287  Hydrophilic surface: 226.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02390598
NCID-ZINC04537293