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PUBCHEM-ZINC05488501

 MMsINC code: MMs03283934
Type: Neutral
Formula: C15H12IN3
SMILES:   IC1(n2nnc3c2cccc3)CC1c1ccccc1
InChI:   InChI=1/C15H12IN3/c16-15(10-12(15)11-6-2-1-3-7-11)19-14-9-5-4-8-13(14)17-18-19/h1-9,12H,10H2/t12-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=89.9788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.186 g/mol  logS: -4.96944  SlogP: 4.0181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761449  Sterimol/B1: 2.38659  Sterimol/B2: 3.7229  Sterimol/B3: 4.45896
  Sterimol/B4: 4.99619  Sterimol/L: 15.0799 
 
 Surface and Volume Properties
  Accessible surface: 485.502  Positive charged surface: 209.315  Negative charged surface: 276.187  Volume: 266.25
  Hydrophobic surface: 413.756  Hydrophilic surface: 71.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.