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CHEMSTAR-ZINC03163839

 MMsINC code: MMs01085187
Type: Neutral
Formula: C10H6N4O2
SMILES:   OC(=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)

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Potential Energy
Epot(MMFF94)=66.6605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.184 g/mol  logS: -2.26195  SlogP: 1.19987  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.20268e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09827  Sterimol/B3: 2.61251
  Sterimol/B4: 5.76424  Sterimol/L: 13.9487 
 
 Surface and Volume Properties
  Accessible surface: 419.201  Positive charged surface: 201.999  Negative charged surface: 217.203  Volume: 189.625
  Hydrophobic surface: 144.169  Hydrophilic surface: 275.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01085188
CHEMSTAR-ZINC03163839