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PUBCHEM-ZINC06068677

 MMsINC code: MMs03521562
Type: Tautomer
Formula: C11H12N2O3
SMILES:   OC=1C(=O)N(N(C)C=1C)c1ccc(O)cc1
InChI:   InChI=1/C11H12N2O3/c1-7-10(15)11(16)13(12(7)2)8-3-5-9(14)6-4-8/h3-6,14-15H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.228 g/mol  logS: -1.29355  SlogP: 1.3751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604525  Sterimol/B1: 2.61338  Sterimol/B2: 3.1329  Sterimol/B3: 3.23318
  Sterimol/B4: 5.18342  Sterimol/L: 13.0886 
 
 Surface and Volume Properties
  Accessible surface: 420.572  Positive charged surface: 268.15  Negative charged surface: 152.422  Volume: 203.875
  Hydrophobic surface: 284.807  Hydrophilic surface: 135.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs03521561
PUBCHEM-ZINC06068677