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CHEMDIV-ZINC00215254

 MMsINC code: MMs00841630
Type: Neutral
Formula: C13H13N3O3
SMILES:   OC(=O)c1ccccc1NC(=O)c1cn(nc1)CC
InChI:   InChI=1/C13H13N3O3/c1-2-16-8-9(7-14-16)12(17)15-11-6-4-3-5-10(11)13(18)19/h3-8H,2H2,1H3,(H,15,17)(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.265 g/mol  logS: -1.98153  SlogP: 2.1199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244302  Sterimol/B1: 2.45747  Sterimol/B2: 3.65058  Sterimol/B3: 4.70869
  Sterimol/B4: 5.09615  Sterimol/L: 15.6808 
 
 Surface and Volume Properties
  Accessible surface: 481.204  Positive charged surface: 301.896  Negative charged surface: 179.308  Volume: 239.5
  Hydrophobic surface: 310.484  Hydrophilic surface: 170.72
 
 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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Ions/Tautomers related molecules


MMs00841631
CHEMDIV-ZINC00215254