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NCID-ZINC01557826

 MMsINC code: MMs02220921
Type: Neutral
Formula: C16H11N3
SMILES:   n1nn2c(C=CC=C2)c1-c1c2c(ccc1)cccc2
InChI:   InChI=1/C16H11N3/c1-2-8-13-12(6-1)7-5-9-14(13)16-15-10-3-4-11-19(15)18-17-16/h1-11H

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Potential Energy
Epot(MMFF94)=73.0239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.285 g/mol  logS: -4.56196  SlogP: 3.5958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518717  Sterimol/B1: 2.50733  Sterimol/B2: 3.33039  Sterimol/B3: 3.87851
  Sterimol/B4: 6.4855  Sterimol/L: 13.6996 
 
 Surface and Volume Properties
  Accessible surface: 452.349  Positive charged surface: 204.533  Negative charged surface: 237.522  Volume: 240.75
  Hydrophobic surface: 408.816  Hydrophilic surface: 43.533
 
 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.