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NIH-ZINC06504220

 MMsINC code: MMs02538370
Type: Neutral
Formula: C11H12N2O2
SMILES:   O(C)c1ccc(-n2nc(cc2O)C)cc1
InChI:   InChI=1/C11H12N2O2/c1-8-7-11(14)13(12-8)9-3-5-10(15-2)6-4-9/h3-7,14H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.229 g/mol  logS: -1.85187  SlogP: 1.89492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343392  Sterimol/B1: 2.54005  Sterimol/B2: 3.23519  Sterimol/B3: 3.31097
  Sterimol/B4: 5.08309  Sterimol/L: 14.5714 
 
 Surface and Volume Properties
  Accessible surface: 420.231  Positive charged surface: 270.867  Negative charged surface: 149.364  Volume: 198
  Hydrophobic surface: 355.284  Hydrophilic surface: 64.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.