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ASINEX-ZINC03062016

 MMsINC code: MMs00284950
Type: Neutral
Formula: C13H17N3O4
SMILES:   Oc1ccccc1\C=N\N/C(/O)=C\C(=O)NCCOC
InChI:   InChI=1/C13H17N3O4/c1-20-7-6-14-12(18)8-13(19)16-15-9-10-4-2-3-5-11(10)17/h2-5,8-9,16-17,19H,6-7H2,1H3,(H,14,18)/b13-8+,15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.296 g/mol  logS: -1.37217  SlogP: 0.4777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126009  Sterimol/B1: 2.47088  Sterimol/B2: 3.52225  Sterimol/B3: 4.10121
  Sterimol/B4: 4.59818  Sterimol/L: 19.1076 
 
 Surface and Volume Properties
  Accessible surface: 547.547  Positive charged surface: 397.222  Negative charged surface: 150.326  Volume: 263.625
  Hydrophobic surface: 402.835  Hydrophilic surface: 144.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00284952
ASINEX-ZINC03062016


MMs00284954
ASINEX-ZINC03062016


MMs00284951
ASINEX-ZINC03062016


MMs00284953
ASINEX-ZINC03062016