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CHEMBRIDGE-ZINC04833289

 MMsINC code: MMs00795446
Type: Neutral
Formula: C11H16N2O3
SMILES:   O(CC)c1ccc(cc1)/C(=N\O)/C(NO)C
InChI:   InChI=1/C11H16N2O3/c1-3-16-10-6-4-9(5-7-10)11(13-15)8(2)12-14/h4-8,12,14-15H,3H2,1-2H3/b13-11+/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.26 g/mol  logS: -1.70456  SlogP: 1.6309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555563  Sterimol/B1: 3.08357  Sterimol/B2: 3.68651  Sterimol/B3: 3.69018
  Sterimol/B4: 4.53498  Sterimol/L: 13.9392 
 
 Surface and Volume Properties
  Accessible surface: 463.488  Positive charged surface: 317.993  Negative charged surface: 145.496  Volume: 219
  Hydrophobic surface: 284.949  Hydrophilic surface: 178.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.