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PUBCHEM-ZINC05933591

 MMsINC code: MMs03451494
Type: Ionized
Formula: C11H14IN2+
SMILES:   Ic1ncc(cc1)C1C2[NH2+]C(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/p+1/t8-,9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.151 g/mol  logS: -1.98465  SlogP: 1.2679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196421  Sterimol/B1: 2.90879  Sterimol/B2: 3.40131  Sterimol/B3: 4.36614
  Sterimol/B4: 4.79685  Sterimol/L: 12.9933 
 
 Surface and Volume Properties
  Accessible surface: 422.676  Positive charged surface: 251.611  Negative charged surface: 171.065  Volume: 217.5
  Hydrophobic surface: 358.295  Hydrophilic surface: 64.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03451493
PUBCHEM-ZINC05933591