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PUBCHEM-ZINC05323189

 MMsINC code: MMs03239835
Type: Neutral
Formula: C12H8N4O2
SMILES:   OC(=O)c1ccc(cc1)\C=N\C(C(=N)C#N)C#N
InChI:   InChI=1/C12H8N4O2/c13-5-10(15)11(6-14)16-7-8-1-3-9(4-2-8)12(17)18/h1-4,7,11,15H,(H,17,18)/b15-10-,16-7+/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=71.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.222 g/mol  logS: -2.74201  SlogP: 1.23924  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0557059  Sterimol/B1: 2.50182  Sterimol/B2: 3.43527  Sterimol/B3: 4.71805
  Sterimol/B4: 5.12959  Sterimol/L: 15.5125 
 
 Surface and Volume Properties
  Accessible surface: 465.678  Positive charged surface: 229.903  Negative charged surface: 235.775  Volume: 221.5
  Hydrophobic surface: 157.901  Hydrophilic surface: 307.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03239836
PUBCHEM-ZINC05323189