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PUBCHEM-ZINC03829025

 MMsINC code: MMs03077370
Type: Neutral
Formula: C9H11IN2O
SMILES:   Ic1cc(OCC2NCC2)cnc1
InChI:   InChI=1/C9H11IN2O/c10-7-3-9(5-11-4-7)13-6-8-1-2-12-8/h3-5,8,12H,1-2,6H2/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.104 g/mol  logS: -1.28619  SlogP: 1.4269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390052  Sterimol/B1: 2.71439  Sterimol/B2: 3.03271  Sterimol/B3: 3.17341
  Sterimol/B4: 4.53336  Sterimol/L: 14.0068 
 
 Surface and Volume Properties
  Accessible surface: 425.167  Positive charged surface: 169.261  Negative charged surface: 146.162  Volume: 198.75
  Hydrophobic surface: 351.847  Hydrophilic surface: 73.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03077371
PUBCHEM-ZINC03829025