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PUBCHEM-ZINC05061157

 MMsINC code: MMs03195229
Type: Neutral
Formula: C10H11IN2O
SMILES:   Ic1c2nc(n(c2ccc1O)CC)C
InChI:   InChI=1/C10H11IN2O/c1-3-13-6(2)12-10-7(13)4-5-8(14)9(10)11/h4-5,14H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.115 g/mol  logS: -2.64766  SlogP: 2.94122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676104  Sterimol/B1: 2.10195  Sterimol/B2: 2.24149  Sterimol/B3: 3.44999
  Sterimol/B4: 6.96444  Sterimol/L: 11.0449 
 
 Surface and Volume Properties
  Accessible surface: 415.97  Positive charged surface: 219.325  Negative charged surface: 196.645  Volume: 210.125
  Hydrophobic surface: 333.872  Hydrophilic surface: 82.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.