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PUBCHEM-ZINC05731230

 MMsINC code: MMs03363213
Type: Neutral
Formula: C13H10N4O2
SMILES:   ON(O)C=1C=CC2=NC(N=C2C=1)=C1C=CC(=N)C=C1
InChI:   InChI=1/C13H10N4O2/c14-9-3-1-8(2-4-9)13-15-11-6-5-10(17(18)19)7-12(11)16-13/h1-7,14,18-19H/b13-8-,14-9-

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Potential Energy
Epot(MMFF94)=78.3316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.249 g/mol  logS: -3.4453  SlogP: 1.77347  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.70316e-07  Sterimol/B1: 2.09813  Sterimol/B2: 2.10089  Sterimol/B3: 3.15437
  Sterimol/B4: 5.18923  Sterimol/L: 16.4852 
 
 Surface and Volume Properties
  Accessible surface: 467.792  Positive charged surface: 249.961  Negative charged surface: 212.24  Volume: 228.625
  Hydrophobic surface: 261.304  Hydrophilic surface: 206.488
 
 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: no related molecules available.