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PUBCHEM-ZINC05851165

 MMsINC code: MMs03416813
Type: Neutral
Formula: C10H13IN2O
SMILES:   Ic1cc(OCC2N(CC2)C)cnc1
InChI:   InChI=1/C10H13IN2O/c1-13-3-2-9(13)7-14-10-4-8(11)5-12-6-10/h4-6,9H,2-3,7H2,1H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.131 g/mol  logS: -1.41714  SlogP: 1.7691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467321  Sterimol/B1: 2.34638  Sterimol/B2: 2.61036  Sterimol/B3: 3.35644
  Sterimol/B4: 5.50183  Sterimol/L: 13.8897 
 
 Surface and Volume Properties
  Accessible surface: 448.77  Positive charged surface: 208.436  Negative charged surface: 138.487  Volume: 217.5
  Hydrophobic surface: 410.195  Hydrophilic surface: 38.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03416814
PUBCHEM-ZINC05851165