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PUBCHEM-ZINC00272282

 MMsINC code: MMs02648730
Type: Ionized
Formula: C10H5N4O2-
SMILES:   O=C([O-])c1ccccc1NN=C(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/h1-4,14H,(H,15,16)/p-1

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Potential Energy
Epot(MMFF94)=49.4177 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: 1.09333e-08  Sterimol/B1: 2.09731  Sterimol/B2: 2.09746  Sterimol/B3: 3.52857
  Sterimol/B4: 5.85301  Sterimol/L: 12.5164 
 
 Surface and Volume Properties
  Accessible surface: 410.732  Positive charged surface: 178.29  Negative charged surface: 232.442  Volume: 186.625
  Hydrophobic surface: 163.019  Hydrophilic surface: 247.713
 
 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:


MMs02648729
PUBCHEM-ZINC00272282