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PUBCHEM-ZINC00184376

 MMsINC code: MMs02637438
Type: Tautomer
Formula: C12H11N3O3
SMILES:   O1c2cc(ccc2OC1)\C=C/1\N(C)C(=NC\1=O)N
InChI:   InChI=1/C12H11N3O3/c1-15-8(11(16)14-12(15)13)4-7-2-3-9-10(5-7)18-6-17-9/h2-5H,6H2,1H3,(H2,13,14,16)/b8-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.238 g/mol  logS: -2.52962  SlogP: 0.5429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909912  Sterimol/B1: 2.42655  Sterimol/B2: 2.79608  Sterimol/B3: 3.77605
  Sterimol/B4: 5.40979  Sterimol/L: 12.1741 
 
 Surface and Volume Properties
  Accessible surface: 429.282  Positive charged surface: 283.131  Negative charged surface: 146.151  Volume: 216.375
  Hydrophobic surface: 224.912  Hydrophilic surface: 204.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02637437
PUBCHEM-ZINC00184376