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IBS-ZINC04811379

 MMsINC code: MMs01895038
Type: Neutral
Formula: C12H16N2O3
SMILES:   OC(=O)C(NC(=O)c1cccnc1)CC(C)C
InChI:   InChI=1/C12H16N2O3/c1-8(2)6-10(12(16)17)14-11(15)9-4-3-5-13-7-9/h3-5,7-8,10H,6H2,1-2H3,(H,14,15)(H,16,17)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.271 g/mol  logS: -1.82813  SlogP: 1.3107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133447  Sterimol/B1: 1.97292  Sterimol/B2: 3.52227  Sterimol/B3: 4.77509
  Sterimol/B4: 6.42401  Sterimol/L: 13.0966 
 
 Surface and Volume Properties
  Accessible surface: 465.832  Positive charged surface: 305.532  Negative charged surface: 160.3  Volume: 229.875
  Hydrophobic surface: 294.496  Hydrophilic surface: 171.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs01895039
IBS-ZINC04811379