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NANOSIN-ZINC04748572

 MMsINC code: MMs02211479
Type: Neutral
Formula: C17H15N3O2
SMILES:   o1nc(C)c(N=Nc2ccccc2)c1-c1ccc(OC)cc1
InChI:   InChI=1/C17H15N3O2/c1-12-16(19-18-14-6-4-3-5-7-14)17(22-20-12)13-8-10-15(21-2)11-9-13/h3-11H,1-2H3/b19-18+

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Potential Energy
Epot(MMFF94)=97.2454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.326 g/mol  logS: -4.68298  SlogP: 5.07402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00714223  Sterimol/B1: 2.37569  Sterimol/B2: 2.51192  Sterimol/B3: 2.62806
  Sterimol/B4: 9.14817  Sterimol/L: 14.7861 
 
 Surface and Volume Properties
  Accessible surface: 544.232  Positive charged surface: 315.469  Negative charged surface: 228.763  Volume: 282.875
  Hydrophobic surface: 507.717  Hydrophilic surface: 36.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.