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PUBCHEM-ZINC05296107

 MMsINC code: MMs03234614
Type: Neutral
Formula: C18H16N4O2
SMILES:   Oc1ccc(cc1)\C=N\NC(=O)c1[nH]nc(c1)-c1ccc(cc1)C
InChI:   InChI=1/C18H16N4O2/c1-12-2-6-14(7-3-12)16-10-17(21-20-16)18(24)22-19-11-13-4-8-15(23)9-5-13/h2-11,23H,1H3,(H,20,21)(H,22,24)/b19-11+

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Potential Energy
Epot(MMFF94)=83.3039 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: 0.00166433  Sterimol/B1: 2.11234  Sterimol/B2: 2.51072  Sterimol/B3: 3.51207
  Sterimol/B4: 4.36555  Sterimol/L: 21.6049 
 
 Surface and Volume Properties
  Accessible surface: 605.733  Positive charged surface: 342.027  Negative charged surface: 263.706  Volume: 306.375
  Hydrophobic surface: 413.276  Hydrophilic surface: 192.457
 
 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.