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SPECS-ZINC00331220

 MMsINC code: MMs03932595
Type: Neutral
Formula: C10H7IN2
SMILES:   Ic1nnc(cc1)-c1ccccc1
InChI:   InChI=1/C10H7IN2/c11-10-7-6-9(12-13-10)8-4-2-1-3-5-8/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.084 g/mol  logS: -3.81752  SlogP: 2.7482  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.84266e-07  Sterimol/B1: 2.35577  Sterimol/B2: 2.36023  Sterimol/B3: 3.60254
  Sterimol/B4: 3.80646  Sterimol/L: 13.9123 
 
 Surface and Volume Properties
  Accessible surface: 397.296  Positive charged surface: 132.94  Negative charged surface: 258.821  Volume: 191.25
  Hydrophobic surface: 350.486  Hydrophilic surface: 46.81
 
 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.