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PUBCHEM-ZINC05933590

 MMsINC code: MMs03451491
Type: Neutral
Formula: C11H13IN2
SMILES:   Ic1ncc(cc1)C1C2NC(C1)CC2
InChI:   InChI=1/C11H13IN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.143 g/mol  logS: -2.00904  SlogP: 2.2941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126437  Sterimol/B1: 2.92245  Sterimol/B2: 3.16682  Sterimol/B3: 3.66796
  Sterimol/B4: 4.7608  Sterimol/L: 13.7413 
 
 Surface and Volume Properties
  Accessible surface: 417.765  Positive charged surface: 232.912  Negative charged surface: 184.853  Volume: 212.875
  Hydrophobic surface: 378.207  Hydrophilic surface: 39.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03451492
PUBCHEM-ZINC05933590