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IBS-ZINC00274078

 MMsINC code: MMs01734237
Type: Neutral
Formula: C15H13N3
SMILES:   n1nc(Nc2ccccc2)c2c(cccc2)c1C
InChI:   InChI=1/C15H13N3/c1-11-13-9-5-6-10-14(13)15(18-17-11)16-12-7-3-2-4-8-12/h2-10H,1H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=90.4054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.29 g/mol  logS: -4.24241  SlogP: 3.68182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255659  Sterimol/B1: 2.43936  Sterimol/B2: 2.52999  Sterimol/B3: 3.09905
  Sterimol/B4: 7.62914  Sterimol/L: 13.8433 
 
 Surface and Volume Properties
  Accessible surface: 456.681  Positive charged surface: 247.383  Negative charged surface: 199.065  Volume: 235.5
  Hydrophobic surface: 414.815  Hydrophilic surface: 41.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.