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PUBCHEM-ZINC04878312

 MMsINC code: MMs03181173
Type: Tautomer
Formula: C11H12N2O2
SMILES:   O(C)c1ccc(cc1)C1C(=NNC1=O)C
InChI:   InChI=1/C11H12N2O2/c1-7-10(11(14)13-12-7)8-3-5-9(15-2)6-4-8/h3-6,10H,1-2H3,(H,13,14)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.229 g/mol  logS: -2.21166  SlogP: 1.2845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187196  Sterimol/B1: 2.31607  Sterimol/B2: 2.40171  Sterimol/B3: 5.288
  Sterimol/B4: 5.51018  Sterimol/L: 11.9789 
 
 Surface and Volume Properties
  Accessible surface: 408.462  Positive charged surface: 262.889  Negative charged surface: 145.573  Volume: 198.375
  Hydrophobic surface: 291.554  Hydrophilic surface: 116.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs03181172
PUBCHEM-ZINC04878312