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PUBCHEM-ZINC05422808

 MMsINC code: MMs03264887
Type: Neutral
Formula: C20H17N3
SMILES:   n1n(nc2c1cccc2)C(c1ccccc1C)c1ccccc1
InChI:   InChI=1/C20H17N3/c1-15-9-5-6-12-17(15)20(16-10-3-2-4-11-16)23-21-18-13-7-8-14-19(18)22-23/h2-14,20H,1H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=129.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.377 g/mol  logS: -5.06039  SlogP: 4.47292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296292  Sterimol/B1: 2.18335  Sterimol/B2: 3.34919  Sterimol/B3: 6.71729
  Sterimol/B4: 8.1966  Sterimol/L: 12.7073 
 
 Surface and Volume Properties
  Accessible surface: 550.629  Positive charged surface: 297.652  Negative charged surface: 252.978  Volume: 301.625
  Hydrophobic surface: 517.683  Hydrophilic surface: 32.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.