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PUBCHEM-ZINC05383002

 MMsINC code: MMs03253393
Type: Tautomer
Formula: C11H13N3O3
SMILES:   O=C(Nc1nc(NC(=O)\C=C(/O)\C)ccc1)C
InChI:   InChI=1/C11H13N3O3/c1-7(15)6-11(17)14-10-5-3-4-9(13-10)12-8(2)16/h3-6,15H,1-2H3,(H2,12,13,14,16,17)/b7-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.243 g/mol  logS: -1.34806  SlogP: 1.4403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112111  Sterimol/B1: 2.14907  Sterimol/B2: 2.59067  Sterimol/B3: 4.79538
  Sterimol/B4: 5.86792  Sterimol/L: 12.9485 
 
 Surface and Volume Properties
  Accessible surface: 458.091  Positive charged surface: 292.968  Negative charged surface: 165.123  Volume: 217.625
  Hydrophobic surface: 318.642  Hydrophilic surface: 139.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs03253390
PUBCHEM-ZINC05383002