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PUBCHEM-ZINC05731546

 MMsINC code: MMs03363469
Type: Neutral
Formula: C11H8N4O
SMILES:   O=C1N(Nc2ncncc12)c1ccccc1
InChI:   InChI=1/C11H8N4O/c16-11-9-6-12-7-13-10(9)14-15(11)8-4-2-1-3-5-8/h1-7H,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=64.6684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.212 g/mol  logS: -2.33865  SlogP: 1.4639  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.7671e-07  Sterimol/B1: 2.09707  Sterimol/B2: 2.09957  Sterimol/B3: 3.61672
  Sterimol/B4: 4.03152  Sterimol/L: 13.5671 
 
 Surface and Volume Properties
  Accessible surface: 394.411  Positive charged surface: 243.241  Negative charged surface: 151.17  Volume: 192.375
  Hydrophobic surface: 257.516  Hydrophilic surface: 136.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.