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CHEMSTAR-ZINC03163703

 MMsINC code: MMs01085183
Type: Neutral
Formula: C11H12N2O3
SMILES:   o1nc(nc1COc1ccccc1OC)C
InChI:   InChI=1/C11H12N2O3/c1-8-12-11(16-13-8)7-15-10-6-4-3-5-9(10)14-2/h3-6H,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.228 g/mol  logS: -2.35902  SlogP: 2.23202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345261  Sterimol/B1: 2.43134  Sterimol/B2: 3.88813  Sterimol/B3: 4.55073
  Sterimol/B4: 5.39744  Sterimol/L: 14.1777 
 
 Surface and Volume Properties
  Accessible surface: 452.525  Positive charged surface: 287.176  Negative charged surface: 165.348  Volume: 205
  Hydrophobic surface: 365.762  Hydrophilic surface: 86.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.