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PUBCHEM-ZINC05818076

 MMsINC code: MMs03397294
Type: Neutral
Formula: C16H14N4O2
SMILES:   O(c1ccc(N=Nc2c([nH]nc2O)C)cc1)c1ccccc1
InChI:   InChI=1/C16H14N4O2/c1-11-15(16(21)20-17-11)19-18-12-7-9-14(10-8-12)22-13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,20,21)/b19-18+

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Potential Energy
Epot(MMFF94)=83.2481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.314 g/mol  logS: -3.75913  SlogP: 4.63142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501576  Sterimol/B1: 2.20316  Sterimol/B2: 2.66903  Sterimol/B3: 4.36102
  Sterimol/B4: 6.96497  Sterimol/L: 17.1284 
 
 Surface and Volume Properties
  Accessible surface: 549.696  Positive charged surface: 316.973  Negative charged surface: 232.722  Volume: 278
  Hydrophobic surface: 420.01  Hydrophilic surface: 129.686
 
 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


MMs03397295
PUBCHEM-ZINC05818076