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NCID-ZINC01704512

 MMsINC code: MMs02333290
Type: Neutral
Formula: C17H12N2
SMILES:   n1nc2c(cc1C)c1c(c3c2cccc3)cccc1
InChI:   InChI=1/C17H12N2/c1-11-10-16-14-8-3-2-6-12(14)13-7-4-5-9-15(13)17(16)19-18-11/h2-10H,1H3

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Potential Energy
Epot(MMFF94)=92.2713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.297 g/mol  logS: -6.03539  SlogP: 4.24462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00639391  Sterimol/B1: 2.09844  Sterimol/B2: 2.51213  Sterimol/B3: 4.4026
  Sterimol/B4: 7.00765  Sterimol/L: 12.9438 
 
 Surface and Volume Properties
  Accessible surface: 449.4  Positive charged surface: 216.806  Negative charged surface: 205.456  Volume: 242.875
  Hydrophobic surface: 407.754  Hydrophilic surface: 41.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.