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NANOSIN-ZINC04756554

 MMsINC code: MMs02212471
Type: Neutral
Formula: C21H16N4O2
SMILES:   Oc1ccc(cc1)\C=N\NC1=Nc2c(cccc2)C(=O)N1c1ccccc1
InChI:   InChI=1/C21H16N4O2/c26-17-12-10-15(11-13-17)14-22-24-21-23-19-9-5-4-8-18(19)20(27)25(21)16-6-2-1-3-7-16/h1-14,26H,(H,23,24)/b22-14+

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Potential Energy
Epot(MMFF94)=107.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.385 g/mol  logS: -5.39573  SlogP: 3.6638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400473  Sterimol/B1: 2.55772  Sterimol/B2: 3.60947  Sterimol/B3: 3.6697
  Sterimol/B4: 11.6571  Sterimol/L: 16.0651 
 
 Surface and Volume Properties
  Accessible surface: 626.407  Positive charged surface: 360.825  Negative charged surface: 265.582  Volume: 337.75
  Hydrophobic surface: 501.548  Hydrophilic surface: 124.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.