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ASINEX-ZINC04117878

 MMsINC code: MMs00305027
Type: Neutral
Formula: C13H17N3O3
SMILES:   Oc1cc(ccc1)\C=N\N/C(/O)=C\C(=O)NC(C)C
InChI:   InChI=1/C13H17N3O3/c1-9(2)15-12(18)7-13(19)16-14-8-10-4-3-5-11(17)6-10/h3-9,16-17,19H,1-2H3,(H,15,18)/b13-7+,14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.297 g/mol  logS: -1.88395  SlogP: 1.2397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169263  Sterimol/B1: 2.31096  Sterimol/B2: 2.64887  Sterimol/B3: 3.98929
  Sterimol/B4: 6.46701  Sterimol/L: 17.123 
 
 Surface and Volume Properties
  Accessible surface: 528.249  Positive charged surface: 336.712  Negative charged surface: 191.538  Volume: 255
  Hydrophobic surface: 329.438  Hydrophilic surface: 198.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00305030
ASINEX-ZINC04117878


MMs00305028
ASINEX-ZINC04117878


MMs00305029
ASINEX-ZINC04117878


MMs00305031
ASINEX-ZINC04117878