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NCID-ZINC04537293

 MMsINC code: MMs02390598
Type: Neutral
Formula: C10H6N4O2
SMILES:   OC(=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)/b14-13+

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Potential Energy
Epot(MMFF94)=43.3916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.184 g/mol  logS: -2.17796  SlogP: 1.88427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394808  Sterimol/B1: 2.79793  Sterimol/B2: 3.34815  Sterimol/B3: 3.63592
  Sterimol/B4: 6.46966  Sterimol/L: 12.3082 
 
 Surface and Volume Properties
  Accessible surface: 421.963  Positive charged surface: 206.797  Negative charged surface: 215.166  Volume: 191.5
  Hydrophobic surface: 179.404  Hydrophilic surface: 242.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02390599
NCID-ZINC04537293