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PUBCHEM-ZINC00434958

 MMsINC code: MMs02683174
Type: Neutral
Formula: C18H16N4O2
SMILES:   Oc1ccc(cc1\C=N\NC(=O)c1[nH]nc(c1)-c1ccccc1)C
InChI:   InChI=1/C18H16N4O2/c1-12-7-8-17(23)14(9-12)11-19-22-18(24)16-10-15(20-21-16)13-5-3-2-4-6-13/h2-11,23H,1H3,(H,20,21)(H,22,24)/b19-11+

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Potential Energy
Epot(MMFF94)=92.8747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.352 g/mol  logS: -4.63426  SlogP: 2.85462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00183686  Sterimol/B1: 2.13126  Sterimol/B2: 2.50723  Sterimol/B3: 2.51942
  Sterimol/B4: 5.67388  Sterimol/L: 20.9602 
 
 Surface and Volume Properties
  Accessible surface: 597.067  Positive charged surface: 343.087  Negative charged surface: 253.98  Volume: 308.5
  Hydrophobic surface: 428.259  Hydrophilic surface: 168.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.